(2S)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1H-indole-2-carboxamide

• ChemBase编号: 622913
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1c(noc1CN(C(=O)[C@H]1Nc2c(C1)cccc2)C)c1ncccc1
• Canonical SMILES: O=C([C@@H]1Cc2c(N1)cccc2)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C18H17N5O2/c1-23(18(24)15-10-12-6-2-3-7-13(12)20-15)11-16-21-17(22-25-16)14-8-4-5-9-19-14/h2-9,15,20H,10-11H2,1H3/t15-/m0/s1
• InChIKey: UCYYJLKCNQERCV-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1H-indole-2-carboxamide
• IUPAC传统名: (2S)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1H-indole-2-carboxamide
• 别名: (2S)-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]indoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.161801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1611533
• LogD (pH = 7.4): 2.1612003
• Log P: 2.161201
• 摩尔折射率: 104.4448 cm^3
• 极化性: 35.256355 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.46
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4