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

• ChemBase编号: 842343
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)c2cc(sc2)C)CCC1
• Canonical SMILES: Cc1scc(c1)C(=O)N1CCCC1c1[nH]c2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H19N3OS/c1-11-5-6-14-15(8-11)20-17(19-14)16-4-3-7-21(16)18(22)13-9-12(2)23-10-13/h5-6,8-10,16H,3-4,7H2,1-2H3,(H,19,20)
• InChIKey: TUYQMVOQXGRJLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[1-(5-methylthiophene-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-[1-(5-methylthiophene-3-carbonyl)pyrrolidin-2-yl]-3H-1,3-benzodiazole
• 别名: 6-methyl-2-{1-[(5-methyl-3-thienyl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603457
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7503912
• LogD (pH = 7.4): 3.910078
• Log P: 3.9126139
• 摩尔折射率: 92.2695 cm^3
• 极化性: 35.889065 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.78
• LOG S: -3.95
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2