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

• ChemBase编号: 571899
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(C(=O)N(CC2CN(C3Cc4c(C3)cccc4)CCC2)CCOC)nonc1C
• Canonical SMILES: COCCN(C(=O)c1nonc1C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4O3/c1-16-21(24-29-23-16)22(27)26(10-11-28-2)15-17-6-5-9-25(14-17)20-12-18-7-3-4-8-19(18)13-20/h3-4,7-8,17,20H,5-6,9-15H2,1-2H3
• InChIKey: ORRYVWQBYNCWSD-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)-4-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.34
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.3562928
• LogD (pH = 7.4): 0.06631099
• Log P: 1.972082
• 摩尔折射率: 113.0811 cm^3
• 极化性: 42.365246 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5