2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(3-phenylpropyl)benzamide

• ChemBase编号: 203906
• 分子式: C30H28N4O3
• 平均质量: 492.56832
• 单一同位素质量: 492.21614078
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCCCc2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NCCCc1ccccc1
• InChI: InChI=1S/C30H28N4O3/c1-30-26-22(21-13-5-7-15-24(21)32-26)17-19-33(30)29(37)34(28(30)36)25-16-8-6-14-23(25)27(35)31-18-9-12-20-10-3-2-4-11-20/h2-8,10-11,13-16,32H,9,12,17-19H2,1H3,(H,31,35)/t30-/m0/s1
• InChIKey: AHPKAAIXORXISZ-PMERELPUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(3-phenylpropyl)benzamide
• IUPAC传统名: 2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(3-phenylpropyl)benzamide

登记号

• PubChem SID: 164259816
• PubChem CID: 6571490

理论计算性质

• Acid pKa: 14.060903
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.6149564
• LogD (pH = 7.4): 4.6149564
• Log P: 4.6149564
• 摩尔折射率: 141.9056 cm^3
• 极化性: 55.06603 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds