(2S)-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1H-indole-2-carboxamide

• ChemBase编号: 522500
• 分子式: C21H17F2N3O2
• 平均质量: 381.3753864
• 单一同位素质量: 381.12888324
• SMILES: N1[C@H](C(=O)NCc2c(Oc3cc(c(cc3)F)F)nccc2)Cc2c1cccc2
• Canonical SMILES: O=C([C@@H]1Cc2c(N1)cccc2)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H17F2N3O2/c22-16-8-7-15(11-17(16)23)28-21-14(5-3-9-24-21)12-25-20(27)19-10-13-4-1-2-6-18(13)26-19/h1-9,11,19,26H,10,12H2,(H,25,27)/t19-/m0/s1
• InChIKey: VVVRUSPARLAYFC-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1H-indole-2-carboxamide
• IUPAC传统名: (2S)-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1H-indole-2-carboxamide
• 别名: (2S)-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}indoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5177355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4794264
• LogD (pH = 7.4): 3.4795332
• Log P: 3.4795349
• 摩尔折射率: 101.553 cm^3
• 极化性: 37.69601 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.87
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5