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

• ChemBase编号: 508065
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: c1(nnc(o1)CCC(=O)N(CCOc1ccccc1)C)C(c1ccccc1)OC
• Canonical SMILES: COC(c1nnc(o1)CCC(=O)N(CCOc1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C22H25N3O4/c1-25(15-16-28-18-11-7-4-8-12-18)20(26)14-13-19-23-24-22(29-19)21(27-2)17-9-5-3-6-10-17/h3-12,21H,13-16H2,1-2H3
• InChIKey: MBRQRSBLNOAQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(2-phenoxyethyl)propanamide
• IUPAC传统名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(2-phenoxyethyl)propanamide
• 别名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(2-phenoxyethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0724447
• LogD (pH = 7.4): 2.0724447
• Log P: 2.0724447
• 摩尔折射率: 109.7374 cm^3
• 极化性: 41.934402 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 0.85
• LOG S: -3.99
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 9