4-methyl-N-(2-phenylethyl)-2-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 415144
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1cnccc1)CCc1ccccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N(Cc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C22H25N3OS/c1-16(2)21-24-17(3)20(27-21)22(26)25(15-19-10-7-12-23-14-19)13-11-18-8-5-4-6-9-18/h4-10,12,14,16H,11,13,15H2,1-3H3
• InChIKey: RDRJTMMPVCLZNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2-phenylethyl)-2-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-(2-phenylethyl)-N-(3-pyridinylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0080447
• LogD (pH = 7.4): 4.0793524
• Log P: 4.0803623
• 摩尔折射率: 109.9792 cm^3
• 极化性: 41.963127 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.37
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7