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

• ChemBase编号: 580308
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: n1c(noc1CCNC(=O)CCCc1cc(c(cc1)OCC)C)C(C)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C20H29N3O3/c1-5-25-17-10-9-16(13-15(17)4)7-6-8-18(24)21-12-11-19-22-20(14(2)3)23-26-19/h9-10,13-14H,5-8,11-12H2,1-4H3,(H,21,24)
• InChIKey: GYKZOTKYUJICAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.159211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1580076
• LogD (pH = 7.4): 4.1580076
• Log P: 4.1580076
• 摩尔折射率: 102.6204 cm^3
• 极化性: 38.863476 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 2.76
• LOG S: -4.18
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 10