4-ethyl-2-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 354756
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(c(nc(s1)C)CC)C(=O)NCC1CN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CCc1nc(sc1C(=O)NCC1CCN(C1)Cc1ccccc1C)C
• InChI: InChI=1S/C20H27N3OS/c1-4-18-19(25-15(3)22-18)20(24)21-11-16-9-10-23(12-16)13-17-8-6-5-7-14(17)2/h5-8,16H,4,9-13H2,1-3H3,(H,21,24)
• InChIKey: CCWYGKWMFUTLFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-2-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: 4-ethyl-2-methyl-N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.889942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19150504
• LogD (pH = 7.4): 1.268758
• Log P: 3.1160545
• 摩尔折射率: 103.9078 cm^3
• 极化性: 39.513996 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.42
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6