3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N,N-bis(prop-2-en-1-yl)propanamide

• ChemBase编号: 348229
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CCc1nnc(o1)CCc1ccc(cc1)OC)CC=C
• InChI: InChI=1S/C20H25N3O3/c1-4-14-23(15-5-2)20(24)13-12-19-22-21-18(26-19)11-8-16-6-9-17(25-3)10-7-16/h4-7,9-10H,1-2,8,11-15H2,3H3
• InChIKey: HAMZILJJFZUQBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N,N-bis(prop-2-en-1-yl)propanamide
• IUPAC传统名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N,N-bis(prop-2-en-1-yl)propanamide
• 别名: N,N-diallyl-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.249824
• LogD (pH = 7.4): 2.249824
• Log P: 2.249824
• 摩尔折射率: 102.4854 cm^3
• 极化性: 38.376488 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -3.71
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 10