3-(4-methyl-1,3-thiazol-5-yl)-N-[(3-methylphenyl)(thiophen-2-yl)methyl]propanamide

• ChemBase编号: 552643
• 分子式: C19H20N2OS2
• 平均质量: 356.5049
• 单一同位素质量: 356.10170527
• SMILES: n1c(c(sc1)CCC(=O)NC(c1sccc1)c1cc(ccc1)C)C
• Canonical SMILES: O=C(NC(c1cccs1)c1cccc(c1)C)CCc1scnc1C
• InChI: InChI=1S/C19H20N2OS2/c1-13-5-3-6-15(11-13)19(17-7-4-10-23-17)21-18(22)9-8-16-14(2)20-12-24-16/h3-7,10-12,19H,8-9H2,1-2H3,(H,21,22)
• InChIKey: YPZSIBOQXKGLEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(3-methylphenyl)(thiophen-2-yl)methyl]propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(3-methylphenyl)(thiophen-2-yl)methyl]propanamide
• 别名: N-[(3-methylphenyl)(2-thienyl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.763288
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3295813
• LogD (pH = 7.4): 4.329909
• Log P: 4.3299146
• 摩尔折射率: 99.25 cm^3
• 极化性: 38.033203 Å^3
• 极化表面积: 41.99 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: 1
• Log P: 3.43
• LOG S: -4.73
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6