1-cyclopropyl-N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 512843
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)CC(C(=O)N(CCc2nc3c([nH]2)ccc(c3)OC)CC)C1)C1CC1
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)C1CC1)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C20H26N4O3/c1-3-23(20(26)13-10-19(25)24(12-13)14-4-5-14)9-8-18-21-16-7-6-15(27-2)11-17(16)22-18/h6-7,11,13-14H,3-5,8-10,12H2,1-2H3,(H,21,22)
• InChIKey: VXFVMTAVVGWMJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.138744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19193715
• LogD (pH = 7.4): 0.63790697
• Log P: 0.64874
• 摩尔折射率: 100.8286 cm^3
• 极化性: 40.21768 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.08
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7