tert-butyl N-[({3-[(1S)-1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}carbamoyl)methyl]carbamate

• ChemBase编号: 6267
• 分子式: C25H28N2O6
• 平均质量: 452.49962
• 单一同位素质量: 452.19473663
• SMILES: c1(c(=O)oc2ccccc2c1O)[C@H](c1cccc(c1)NC(=O)CNC(=O)OC(C)(C)C)CC
• Canonical SMILES: CC[C@H](c1c(=O)oc2c(c1O)cccc2)c1cccc(c1)NC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)32-23(21)30)15-9-8-10-16(13-15)27-20(28)14-26-24(31)33-25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,31)(H,27,28)/t17-/m0/s1
• InChIKey: QUQQVMVIWCUYFV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[({3-[(1S)-1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}carbamoyl)methyl]carbamate
• IUPAC传统名: tert-butyl N-[({3-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl}carbamoyl)methyl]carbamate
• 别名: ({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-PROPYL]-PHENYLCARBAMOYL}-METHYL)-CARBAMIC ACID TERT-BUTYL ESTER

登记号

• PubChem SID: 162103366
• PubChem CID: 54689025

理论计算性质

JChem

• Acid pKa: 6.25924
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.471414
• LogD (pH = 7.4): 2.3787217
• Log P: 3.5410016
• 摩尔折射率: 124.7393 cm^3
• 极化性: 47.437557 Å^3
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.59
• LOG S: -4.99
• 溶解度: 4.64e-03 g/l

详细说明

DrugBank - DB08664

Drug information: experimental