N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase编号: 604036
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCCN(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)C1CCC(=O)NC(=O)N1
• InChI: InChI=1S/C17H24N4O3/c1-3-21(13-6-4-5-12(2)11-13)10-9-18-16(23)14-7-8-15(22)20-17(24)19-14/h4-6,11,14H,3,7-10H2,1-2H3,(H,18,23)(H2,19,20,22,24)
• InChIKey: XVGVIFWMTFLAPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.597142
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.81812817
• LogD (pH = 7.4): 0.9599484
• Log P: 0.9621206
• 摩尔折射率: 91.3567 cm^3
• 极化性: 34.57859 Å^3
• 极化表面积: 90.54 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: 3
• 质子供体: 3
• Log P: 1.25
• LOG S: -2.69
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6