(1s,4r)-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-propylcyclohexane-1-carboxamide

• ChemBase编号: 598012
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: n1c(onc1COC)CN(C(=O)[C@H]1CC[C@@H](CC1)CCC)CC
• Canonical SMILES: CCC[C@@H]1CC[C@H](CC1)C(=O)N(Cc1onc(n1)COC)CC
• InChI: InChI=1S/C17H29N3O3/c1-4-6-13-7-9-14(10-8-13)17(21)20(5-2)11-16-18-15(12-22-3)19-23-16/h13-14H,4-12H2,1-3H3/t13-,14-
• InChIKey: TYDXCPCEDVHQRT-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4r)-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-propylcyclohexane-1-carboxamide
• IUPAC传统名: (1s,4r)-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-propylcyclohexane-1-carboxamide
• 别名: trans-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-propylcyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9616177
• LogD (pH = 7.4): 2.9616182
• Log P: 2.9616182
• 摩尔折射率: 89.5942 cm^3
• 极化性: 34.25667 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.47
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8