N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase编号: 394614
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)C1CCC(=O)NC(=O)N1
• InChI: InChI=1S/C17H21N3O4/c1-24-14-8-11-4-2-3-10(11)7-12(14)9-18-16(22)13-5-6-15(21)20-17(23)19-13/h7-8,13H,2-6,9H2,1H3,(H,18,22)(H2,19,20,21,23)
• InChIKey: UKMFTIYXAFHFSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.535639
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7566135
• LogD (pH = 7.4): 0.7565825
• Log P: 0.7566139
• 摩尔折射率: 87.0063 cm^3
• 极化性: 33.33434 Å^3
• 极化表面积: 96.53 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: 3
• Log P: 1.03
• LOG S: -2.5
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4