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

• ChemBase编号: 623700
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)N(Cc2cc(no2)c2cnccc2)C)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C21H21N3O3/c1-24(13-17-11-19(23-27-17)16-7-4-8-22-12-16)21(25)18-9-14-5-3-6-15(14)10-20(18)26-2/h4,7-12H,3,5-6,13H2,1-2H3
• InChIKey: MSLUATSLDINZRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9296608
• LogD (pH = 7.4): 2.9454691
• Log P: 2.9456754
• 摩尔折射率: 102.8136 cm^3
• 极化性: 39.631878 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.37
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5