5-chloro-3-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 353270
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cccc4C)CCC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1CCCC1c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H17ClN4O2/c1-10-4-2-5-13-15(10)22-16(21-13)14-6-3-7-23(14)18(25)12-8-11(19)9-20-17(12)24/h2,4-5,8-9,14H,3,6-7H2,1H3,(H,20,24)(H,21,22)
• InChIKey: VHUBUVBXSXNKEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-chloro-3-{[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.236178
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7674781
• LogD (pH = 7.4): 1.9593459
• Log P: 1.9681839
• 摩尔折射率: 95.629 cm^3
• 极化性: 37.135906 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 0.48
• LOG S: -2.21
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2