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

• ChemBase编号: 526546
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCCc1ccc(cc1)O
• Canonical SMILES: O=C(C1CCC(=O)NC(=O)N1)NCCc1ccc(cc1)O
• InChI: InChI=1S/C14H17N3O4/c18-10-3-1-9(2-4-10)7-8-15-13(20)11-5-6-12(19)17-14(21)16-11/h1-4,11,18H,5-8H2,(H,15,20)(H2,16,17,19,21)
• InChIKey: YDDYAANQDHJVOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.500012
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.10834765
• LogD (pH = 7.4): -0.11172049
• Log P: -0.10830448
• 摩尔折射率: 74.3978 cm^3
• 极化性: 28.642546 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.41
• LOG S: -1.71
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 4