3-chloro-5-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 503665
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)c2cc(c(=O)[nH]c2)Cl)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c(n1C)cccc2)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C18H17ClN4O2/c1-22-14-6-3-2-5-13(14)21-16(22)15-7-4-8-23(15)18(25)11-9-12(19)17(24)20-10-11/h2-3,5-6,9-10,15H,4,7-8H2,1H3,(H,20,24)
• InChIKey: GBSXNDDCOGKJBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[2-(1-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.242509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5985463
• LogD (pH = 7.4): 1.6718423
• Log P: 1.6784385
• 摩尔折射率: 95.4845 cm^3
• 极化性: 37.140236 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.25
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2