N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase编号: 617300
• 分子式: C17H14F2N4O2S
• 平均质量: 376.3804664
• 单一同位素质量: 376.08055315
• SMILES: c1(nc(sc1)NC)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: CNc1scc(n1)C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H14F2N4O2S/c1-20-17-23-14(9-26-17)15(24)22-8-10-3-2-6-21-16(10)25-11-4-5-12(18)13(19)7-11/h2-7,9H,8H2,1H3,(H,20,23)(H,22,24)
• InChIKey: PVARXKLWVYQWDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(methylamino)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.54339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1361098
• LogD (pH = 7.4): 3.1361818
• Log P: 3.1361828
• 摩尔折射率: 93.9794 cm^3
• 极化性: 34.30561 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.53
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6