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

• ChemBase编号: 851500
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)CCc1nnc(o1)CCc1ccccc1OC)CC#C
• InChI: InChI=1S/C20H23N3O3/c1-4-14-23(15-5-2)20(24)13-12-19-22-21-18(26-19)11-10-16-8-6-7-9-17(16)25-3/h1,5-9H,2,10-15H2,3H3
• InChIKey: NGJLCFATELEQID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7466573
• LogD (pH = 7.4): 1.7466574
• Log P: 1.7466574
• 摩尔折射率: 100.9029 cm^3
• 极化性: 37.52848 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: 0.88
• LOG S: -3.99
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 10