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

• ChemBase编号: 483500
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CC(C(=O)N(CCc2nc3c([nH]2)ccc(c3)OC)C)C1)C1CC1
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)C1CC(=O)N(C1)C1CC1)C
• InChI: InChI=1S/C19H24N4O3/c1-22(19(25)12-9-18(24)23(11-12)13-3-4-13)8-7-17-20-15-6-5-14(26-2)10-16(15)21-17/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3,(H,20,21)
• InChIKey: CHUKTFMSKLJGHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.138749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1648733
• LogD (pH = 7.4): 0.28109893
• Log P: 0.29193202
• 摩尔折射率: 96.08 cm^3
• 极化性: 38.37805 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.52
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6