N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase编号: 646486
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: C1(=O)NC(=O)CCC(C(=O)N(C2CC2)Cc2cc(c(cc2)O)OC)N1
• Canonical SMILES: COc1cc(ccc1O)CN(C(=O)C1CCC(=O)NC(=O)N1)C1CC1
• InChI: InChI=1S/C17H21N3O5/c1-25-14-8-10(2-6-13(14)21)9-20(11-3-4-11)16(23)12-5-7-15(22)19-17(24)18-12/h2,6,8,11-12,21H,3-5,7,9H2,1H3,(H2,18,19,22,24)
• InChIKey: JAVPLCUMZMFLMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• 别名: N-cyclopropyl-N-(4-hydroxy-3-methoxybenzyl)-2,7-dioxo-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.915372
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.13458708
• LogD (pH = 7.4): 0.13328888
• Log P: 0.13460365
• 摩尔折射率: 88.2139 cm^3
• 极化性: 34.13532 Å^3
• 极化表面积: 107.97 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: -0.38
• LOG S: -2.72
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 5