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

• ChemBase编号: 390955
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)CCc1nnc(o1)Cc1cccc(c1)C)CC#C
• InChI: InChI=1S/C19H21N3O2/c1-4-11-22(12-5-2)19(23)10-9-17-20-21-18(24-17)14-16-8-6-7-15(3)13-16/h1,5-8,13H,2,9-12,14H2,3H3
• InChIKey: HZYHQEPNQGGSJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(3-methylphenyl)methyl]-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-[(3-methylphenyl)methyl]-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-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]-N-2-propyn-1-ylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9731812
• LogD (pH = 7.4): 1.9731814
• Log P: 1.9731814
• 摩尔折射率: 94.8799 cm^3
• 极化性: 34.996548 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -4.13
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 9