(1R,2S)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-propylcyclopropane-1-carboxamide

• ChemBase编号: 682059
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: [C@H]1(C[C@@H]1CCC)C(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C19H20F2N2O2/c1-2-4-12-9-15(12)18(24)23-11-13-5-3-8-22-19(13)25-17-7-6-14(20)10-16(17)21/h3,5-8,10,12,15H,2,4,9,11H2,1H3,(H,23,24)/t12-,15+/m0/s1
• InChIKey: NVEWLJQHUGNVLV-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-propylcyclopropane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-propylcyclopropane-1-carboxamide
• 别名: (1R*,2S*)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-propylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.735932
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0362344
• LogD (pH = 7.4): 4.0362887
• Log P: 4.0362897
• 摩尔折射率: 89.9552 cm^3
• 极化性: 34.33962 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 3.17
• LOG S: -4.43
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7