N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 561155
• 分子式: C19H17F2N3O2S
• 平均质量: 389.4189864
• 单一同位素质量: 389.10095424
• SMILES: c1(c(CNC(=O)CCc2c(ncs2)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: O=C(CCc1scnc1C)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C19H17F2N3O2S/c1-12-17(27-11-24-12)6-7-18(25)23-10-13-3-2-8-22-19(13)26-16-5-4-14(20)9-15(16)21/h2-5,8-9,11H,6-7,10H2,1H3,(H,23,25)
• InChIKey: RKQFWKDEBQGYRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-{[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.536622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2814596
• LogD (pH = 7.4): 3.2818427
• Log P: 3.281848
• 摩尔折射率: 97.8663 cm^3
• 极化性: 36.90176 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -5.38
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7