N3-ethyl-N1-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)pyrrolidine-1,3-dicarboxamide

• ChemBase编号: 447694
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)N1CC(C(=O)NCC)CC1)c(c2)OC)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)Nc1cc2c(cc1OC)n(c(=O)n2C)C
• InChI: InChI=1S/C18H25N5O4/c1-5-19-16(24)11-6-7-23(10-11)17(25)20-12-8-13-14(9-15(12)27-4)22(3)18(26)21(13)2/h8-9,11H,5-7,10H2,1-4H3,(H,19,24)(H,20,25)
• InChIKey: MSWBNLJVHRVJCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-ethyl-N1-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)pyrrolidine-1,3-dicarboxamide
• IUPAC传统名: N3-ethyl-N1-(6-methoxy-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)pyrrolidine-1,3-dicarboxamide
• 别名: N~3~-ethyl-N~1~-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)pyrrolidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 11.763503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.012755566
• LogD (pH = 7.4): -0.012773173
• Log P: -0.012755305
• 摩尔折射率: 101.1173 cm^3
• 极化性: 37.590496 Å^3
• 极化表面积: 94.22 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: 2
• Log P: -0.09
• LOG S: -3.17
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 4