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

• ChemBase编号: 323839
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)c2c(nc(s2)C)C)CCC1
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCCC1c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C18H20N4OS/c1-11-16(24-12(2)19-11)18(23)22-10-6-9-15(22)17-20-13-7-4-5-8-14(13)21(17)3/h4-5,7-8,15H,6,9-10H2,1-3H3
• InChIKey: SWALKDOUECUJAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(dimethyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(dimethyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-1-methyl-1,3-benzodiazole
• 别名: 2-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-2-pyrrolidinyl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.162325
• LogD (pH = 7.4): 2.2411215
• Log P: 2.2422328
• 摩尔折射率: 93.9876 cm^3
• 极化性: 36.775124 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.56
• LOG S: -3.02
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2