2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 631731
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)Cc2nc(sc2)C)CCC1
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCCC1c1[nH]c2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H20N4OS/c1-11-5-6-14-15(8-11)21-18(20-14)16-4-3-7-22(16)17(23)9-13-10-24-12(2)19-13/h5-6,8,10,16H,3-4,7,9H2,1-2H3,(H,20,21)
• InChIKey: WCWMOCPRWLGNFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 6-methyl-2-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4705262
• LogD (pH = 7.4): 2.63163
• Log P: 2.6341844
• 摩尔折射率: 93.4359 cm^3
• 极化性: 37.056248 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.5
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3