N-[(4-hydroxyphenyl)methyl]-2,7-dioxo-N-(pyridin-3-ylmethyl)-1,3-diazepane-4-carboxamide

• ChemBase编号: 611976
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: C1(=O)NC(=O)CCC(C(=O)N(Cc2cnccc2)Cc2ccc(cc2)O)N1
• Canonical SMILES: O=C1CCC(NC(=O)N1)C(=O)N(Cc1ccc(cc1)O)Cc1cccnc1
• InChI: InChI=1S/C19H20N4O4/c24-15-5-3-13(4-6-15)11-23(12-14-2-1-9-20-10-14)18(26)16-7-8-17(25)22-19(27)21-16/h1-6,9-10,16,24H,7-8,11-12H2,(H2,21,22,25,27)
• InChIKey: PIUCXMBEBIYBRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyphenyl)methyl]-2,7-dioxo-N-(pyridin-3-ylmethyl)-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-[(4-hydroxyphenyl)methyl]-2,7-dioxo-N-(pyridin-3-ylmethyl)-1,3-diazepane-4-carboxamide
• 别名: N-(4-hydroxybenzyl)-2,7-dioxo-N-(pyridin-3-ylmethyl)-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.483764
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.2612048
• LogD (pH = 7.4): 0.32895583
• Log P: 0.33351108
• 摩尔折射率: 96.9952 cm^3
• 极化性: 37.300068 Å^3
• 极化表面积: 111.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.16
• LOG S: -1.18
• 极化表面积: 111.63 Å^2
• 可自由旋转的化学键: 5