2-[1-(5-chlorothiophene-2-carbonyl)pyrrolidin-2-yl]-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 404291
• 分子式: C17H16ClN3OS
• 平均质量: 345.84644
• 单一同位素质量: 345.07026083
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)c2sc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C17H16ClN3OS/c1-20-12-6-3-2-5-11(12)19-16(20)13-7-4-10-21(13)17(22)14-8-9-15(18)23-14/h2-3,5-6,8-9,13H,4,7,10H2,1H3
• InChIKey: NWZSEYAVYXXUBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-chlorothiophene-2-carbonyl)pyrrolidin-2-yl]-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(5-chlorothiophene-2-carbonyl)pyrrolidin-2-yl]-1-methyl-1,3-benzodiazole
• 别名: 2-{1-[(5-chloro-2-thienyl)carbonyl]-2-pyrrolidinyl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7996676
• LogD (pH = 7.4): 3.8783777
• Log P: 3.8794878
• 摩尔折射率: 90.8175 cm^3
• 极化性: 36.06494 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.61
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2