1-methyl-2-{1-[2-(methylsulfanyl)benzoyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 317209
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H21N3OS/c1-22-16-10-5-4-9-15(16)21-19(22)17-11-7-13-23(17)20(24)14-8-3-6-12-18(14)25-2/h3-6,8-10,12,17H,7,11,13H2,1-2H3
• InChIKey: FZMTUQUSONWGDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{1-[2-(methylsulfanyl)benzoyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-{1-[2-(methylsulfanyl)benzoyl]pyrrolidin-2-yl}-1,3-benzodiazole
• 别名: 1-methyl-2-{1-[2-(methylthio)benzoyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.744961
• LogD (pH = 7.4): 3.8236728
• Log P: 3.8247828
• 摩尔折射率: 102.7218 cm^3
• 极化性: 40.376434 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.24
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3