N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 829278
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(C(=O)N(CC2CN(C3Cc4c(C3)cccc4)CCC2)CCOC)ncoc1C
• Canonical SMILES: COCCN(C(=O)c1ncoc1C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H31N3O3/c1-17-22(24-16-29-17)23(27)26(10-11-28-2)15-18-6-5-9-25(14-18)21-12-19-7-3-4-8-20(19)13-21/h3-4,7-8,16,18,21H,5-6,9-15H2,1-2H3
• InChIKey: OTDZSOOLYDKABF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9562737
• LogD (pH = 7.4): 0.42205843
• Log P: 2.3933194
• 摩尔折射率: 113.9781 cm^3
• 极化性: 43.216957 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.72
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7