3-(4-methoxyphenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 664187
• 分子式: C22H24N2O2S
• 平均质量: 380.50316
• 单一同位素质量: 380.15584902
• SMILES: n1c(csc1C)CN(C(=O)CC(c1ccc(cc1)OC)c1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C22H24N2O2S/c1-16-23-19(15-27-16)14-24(2)22(25)13-21(17-7-5-4-6-8-17)18-9-11-20(26-3)12-10-18/h4-12,15,21H,13-14H2,1-3H3
• InChIKey: UXNSECMLLQRPEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(4-methoxyphenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpropanamide
• 别名: 3-(4-methoxyphenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.545944
• LogD (pH = 7.4): 3.5469143
• Log P: 3.5469265
• 摩尔折射率: 108.4285 cm^3
• 极化性: 41.976288 Å^3
• 极化表面积: 42.43 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: 3.26
• LOG S: -4.37
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6