benzyl N-[(1S)-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]-5-propanamidopentyl]carbamate

• ChemBase编号: 153979
• 分子式: C27H31N3O6
• 平均质量: 493.55154
• 单一同位素质量: 493.22128573
• SMILES: CCC(=O)NCCCC[C@@H](C(=O)Nc1ccc2c(cc(=O)oc2c1)C)NC(=O)OCc1ccccc1
• Canonical SMILES: CCC(=O)NCCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H31N3O6/c1-3-24(31)28-14-8-7-11-22(30-27(34)35-17-19-9-5-4-6-10-19)26(33)29-20-12-13-21-18(2)15-25(32)36-23(21)16-20/h4-6,9-10,12-13,15-16,22H,3,7-8,11,14,17H2,1-2H3,(H,28,31)(H,29,33)(H,30,34)/t22-/m0/s1
• InChIKey: BFDGUJKFQRJHJM-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]-5-propanamidopentyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]-5-propanamidopentyl]carbamate
• 别名: Benzyl (S)-[1-(4-methyl-2-oxo-2H-chromen-7-ylcarbamoyl)-5-propionylaminopentyl]carbamate; MOCPAC

登记号

• CAS号: 787549-26-2
• MDL号: MFCD08705325
• PubChem SID: 24724535; 162248118
• PubChem CID: 11317885

理论计算性质

• Acid pKa: 12.82763
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.515191
• LogD (pH = 7.4): 3.5151901
• Log P: 3.5151916
• 摩尔折射率: 135.6101 cm^3
• 极化性: 51.718872 Å^3
• 极化表面积: 122.83 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble21 mg/mL
• 外观: solid

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C27H31N3O6

详细说明

Sigma Aldrich - M2195

Biochem/physiol Actions
Selective HDAC1 substrate (over HDAC6, class I over class II).