1-methyl-2-(morpholin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 452682
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCN1C(=O)CCC1)c2)N1CCOCC1
• Canonical SMILES: O=C1CCCN1CCNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C19H25N5O3/c1-22-16-5-4-14(18(26)20-6-8-23-7-2-3-17(23)25)13-15(16)21-19(22)24-9-11-27-12-10-24/h4-5,13H,2-3,6-12H2,1H3,(H,20,26)
• InChIKey: QZJVPDHHPGHGQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(morpholin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-2-(morpholin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-2-(4-morpholinyl)-N-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.656569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44670466
• LogD (pH = 7.4): 0.60141486
• Log P: 0.60383165
• 摩尔折射率: 102.0023 cm^3
• 极化性: 39.246986 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.21
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5