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

• ChemBase编号: 483768
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(C3Cc4c(C3)cccc4)CC2)nonc1C
• Canonical SMILES: O=C(c1nonc1C)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H32N4O3/c1-17-23(26-31-25-17)24(29)28(16-22-7-4-12-30-22)15-18-8-10-27(11-9-18)21-13-19-5-2-3-6-20(19)14-21/h2-3,5-6,18,21-22H,4,7-16H2,1H3
• InChIKey: BQVSSCBWJCBRJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)-1,2,5-oxadiazole-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-4-methyl-N-(tetrahydro-2-furanylmethyl)-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.99508584
• LogD (pH = 7.4): 0.27099964
• Log P: 2.3960898
• 摩尔折射率: 120.3911 cm^3
• 极化性: 45.31753 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.56
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6