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

• ChemBase编号: 560799
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(nnc(o1)CCC(=O)N(C1CCCCC1)CC#C)C(c1ccccc1)OC
• Canonical SMILES: COC(c1nnc(o1)CCC(=O)N(C1CCCCC1)CC#C)c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-3-16-25(18-12-8-5-9-13-18)20(26)15-14-19-23-24-22(28-19)21(27-2)17-10-6-4-7-11-17/h1,4,6-7,10-11,18,21H,5,8-9,12-16H2,2H3
• InChIKey: LBGGNXQKGOGNPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(prop-2-yn-1-yl)propanamide
• IUPAC传统名: N-cyclohexyl-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(prop-2-yn-1-yl)propanamide
• 别名: N-cyclohexyl-3-{5-[methoxy(phenyl)methyl]-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): 2.4557486
• LogD (pH = 7.4): 2.4557488
• Log P: 2.4557488
• 摩尔折射率: 107.7796 cm^3
• 极化性: 40.883144 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -4.32
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8