2-[1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 713148
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)C)C
• InChI: InChI=1S/C18H20N4O2S/c1-10-6-7-12-13(9-10)21-16(20-12)14-5-4-8-22(14)17(23)15-11(2)19-18(24-3)25-15/h6-7,9,14H,4-5,8H2,1-3H3,(H,20,21)
• InChIKey: QVYXRCYZIXLXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-6-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-5-methyl-3H-1,3-benzodiazole
• 别名: 2-{1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-2-pyrrolidinyl}-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7732728
• LogD (pH = 7.4): 2.9329565
• Log P: 2.9354923
• 摩尔折射率: 95.6279 cm^3
• 极化性: 37.5598 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.21
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3