4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 534675
• 分子式: C20H24ClN3O4
• 平均质量: 405.87526
• 单一同位素质量: 405.14553394
• SMILES: N1(C(=O)CN(Cc2c(cc(c(c2)OC)OC)Cl)CC(C1)O)Cc1cnccc1
• Canonical SMILES: COc1cc(CN2CC(O)CN(C(=O)C2)Cc2cccnc2)c(cc1OC)Cl
• InChI: InChI=1S/C20H24ClN3O4/c1-27-18-6-15(17(21)7-19(18)28-2)10-23-11-16(25)12-24(20(26)13-23)9-14-4-3-5-22-8-14/h3-8,16,25H,9-13H2,1-2H3
• InChIKey: JGGZABDEUDLFCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 4-(2-chloro-4,5-dimethoxybenzyl)-6-hydroxy-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.495164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.67810804
• LogD (pH = 7.4): 1.0208322
• Log P: 1.0266783
• 摩尔折射率: 106.4813 cm^3
• 极化性: 41.477524 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -0.98
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 4