N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase编号: 844235
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)CC
• Canonical SMILES: CCN(C(=O)C1CCC(=O)NC(=O)N1)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C18H23N5O4/c1-3-23(17(25)13-6-7-16(24)22-18(26)21-13)9-8-15-19-12-5-4-11(27-2)10-14(12)20-15/h4-5,10,13H,3,6-9H2,1-2H3,(H,19,20)(H2,21,22,24,26)
• InChIKey: XSSUDMSRUYUWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• 别名: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.410982
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5309533
• LogD (pH = 7.4): -0.085017435
• Log P: -0.074150234
• 摩尔折射率: 96.7073 cm^3
• 极化性: 38.50566 Å^3
• 极化表面积: 116.42 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: 5
• 质子供体: 3
• Log P: 0.99
• LOG S: -2.77
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 6