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

• ChemBase编号: 448159
• 分子式: C16H18F2N2OS
• 平均质量: 324.3887264
• 单一同位素质量: 324.11079065
• SMILES: n1c(c(sc1)CCN(C(=O)CCc1cc(c(cc1)F)F)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H18F2N2OS/c1-11-15(22-10-19-11)7-8-20(2)16(21)6-4-12-3-5-13(17)14(18)9-12/h3,5,9-10H,4,6-8H2,1-2H3
• InChIKey: XNLVPRWHHARPIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.916785
• LogD (pH = 7.4): 2.9171088
• Log P: 2.9171128
• 摩尔折射率: 83.077 cm^3
• 极化性: 31.124664 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: 2.36
• LOG S: -3.58
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6