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

• ChemBase编号: 773440
• 分子式: C15H16F2N2O2S
• 平均质量: 326.3615464
• 单一同位素质量: 326.0900552
• SMILES: c1(c(c(CNC(=O)CCc2c(ncs2)C)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C15H16F2N2O2S/c1-9-12(22-8-19-9)5-6-13(20)18-7-10-3-4-11(21-2)15(17)14(10)16/h3-4,8H,5-7H2,1-2H3,(H,18,20)
• InChIKey: SYCOMMDRWBEPJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.636192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.246771
• LogD (pH = 7.4): 2.2470999
• Log P: 2.2471044
• 摩尔折射率: 79.9321 cm^3
• 极化性: 30.035135 Å^3
• 极化表面积: 51.22 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: 1.48
• LOG S: -2.84
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6