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

• ChemBase编号: 415547
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(nnc(o1)CCC(=O)NCC1(c2ccccc2)CCCC1)C(c1ccccc1)OC
• Canonical SMILES: COC(c1nnc(o1)CCC(=O)NCC1(CCCC1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H29N3O3/c1-30-23(19-10-4-2-5-11-19)24-28-27-22(31-24)15-14-21(29)26-18-25(16-8-9-17-25)20-12-6-3-7-13-20/h2-7,10-13,23H,8-9,14-18H2,1H3,(H,26,29)
• InChIKey: YFZSRROQBKBOGB-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-[(1-phenylcyclopentyl)methyl]propanamide
• IUPAC传统名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[(1-phenylcyclopentyl)methyl]propanamide
• 别名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[(1-phenylcyclopentyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.218563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3862383
• LogD (pH = 7.4): 3.3862386
• Log P: 3.3862386
• 摩尔折射率: 119.9256 cm^3
• 极化性: 46.039513 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -5.74
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8