2-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 460966
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(nc(sc1)C)C(=O)NCC1CN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C18H23N3OS/c1-13-5-3-4-6-16(13)11-21-8-7-15(10-21)9-19-18(22)17-12-23-14(2)20-17/h3-6,12,15H,7-11H2,1-2H3,(H,19,22)
• InChIKey: MSJPSERUUGQBSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.644017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7636311
• LogD (pH = 7.4): 0.70692223
• Log P: 2.5375595
• 摩尔折射率: 94.5333 cm^3
• 极化性: 35.9114 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.37
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5