5-methoxy-3-methyl-2-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-indole

• ChemBase编号: 435013
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)[nH]c2c(c1C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C18H19N3O2S/c1-11-13-10-12(23-2)5-6-14(13)20-16(11)18(22)21-8-3-4-15(21)17-19-7-9-24-17/h5-7,9-10,15,20H,3-4,8H2,1-2H3
• InChIKey: VPNGSVFGSGXIHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-2-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-indole
• IUPAC传统名: 5-methoxy-3-methyl-2-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-indole
• 别名: 5-methoxy-3-methyl-2-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 13.777295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7197726
• LogD (pH = 7.4): 2.7199354
• Log P: 2.7199376
• 摩尔折射率: 93.8325 cm^3
• 极化性: 36.655636 Å^3
• 极化表面积: 58.22 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: 2.68
• LOG S: -3.98
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3