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

• ChemBase编号: 472098
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccncc2)C)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C20H20N4O3/c1-24(12-18-22-19(23-27-18)13-6-8-21-9-7-13)20(25)16-10-14-4-3-5-15(14)11-17(16)26-2/h6-11H,3-5,12H2,1-2H3
• InChIKey: HWVZSRYHLBATMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1H-indene-5-carboxamide
• IUPAC传统名: 6-methoxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1H-indene-5-carboxamide
• 别名: 6-methoxy-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-5-indanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8090675
• LogD (pH = 7.4): 2.8096097
• Log P: 2.8096166
• 摩尔折射率: 112.0841 cm^3
• 极化性: 38.10145 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.22
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5