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

• ChemBase编号: 476580
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(C)cccc3)CC2)nonc1C
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C(=O)c1nonc1C)CC1CCCO1
• InChI: InChI=1S/C23H32N4O3/c1-17-6-3-4-7-20(17)15-26-11-9-19(10-12-26)14-27(16-21-8-5-13-29-21)23(28)22-18(2)24-30-25-22/h3-4,6-7,19,21H,5,8-16H2,1-2H3
• InChIKey: OIXFQASLVYUZSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: 4-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1,2,5-oxadiazole-3-carboxamide
• 别名: 4-methyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]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): -0.77125955
• LogD (pH = 7.4): 0.7129938
• Log P: 2.5211945
• 摩尔折射率: 117.6975 cm^3
• 极化性: 44.277977 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.65
• LOG S: -2.73
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7