N-methyl-3-(2-methylphenyl)-3-phenyl-N-(1,3-thiazol-2-ylmethyl)propanamide

• ChemBase编号: 404102
• 分子式: C21H22N2OS
• 平均质量: 350.47718
• 单一同位素质量: 350.14528433
• SMILES: C(=O)(CC(c1c(C)cccc1)c1ccccc1)N(Cc1nccs1)C
• Canonical SMILES: O=C(N(Cc1nccs1)C)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C21H22N2OS/c1-16-8-6-7-11-18(16)19(17-9-4-3-5-10-17)14-21(24)23(2)15-20-22-12-13-25-20/h3-13,19H,14-15H2,1-2H3
• InChIKey: MTLFEZRKJQCOLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methylphenyl)-3-phenyl-N-(1,3-thiazol-2-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-(2-methylphenyl)-3-phenyl-N-(1,3-thiazol-2-ylmethyl)propanamide
• 别名: N-methyl-3-(2-methylphenyl)-3-phenyl-N-(1,3-thiazol-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0864553
• LogD (pH = 7.4): 4.0866466
• Log P: 4.086649
• 摩尔折射率: 102.415 cm^3
• 极化性: 39.473045 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.56
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6