4-(4-ethoxy-3-methylphenyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]butanamide

• ChemBase编号: 709278
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: n1c(onc1CC)CN(C(=O)CCCc1cc(c(cc1)OCC)C)CC
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N(Cc1onc(n1)CC)CC
• InChI: InChI=1S/C20H29N3O3/c1-5-18-21-19(26-22-18)14-23(6-2)20(24)10-8-9-16-11-12-17(25-7-3)15(4)13-16/h11-13H,5-10,14H2,1-4H3
• InChIKey: MIHSHCPDZUZZTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]butanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]butanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0159364
• LogD (pH = 7.4): 4.015937
• Log P: 4.015937
• 摩尔折射率: 102.9918 cm^3
• 极化性: 38.862854 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.44
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 10