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

• ChemBase编号: 610169
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(nnc(o1)CCC(=O)NC1CCCCCC1)C(c1ccccc1)OC
• Canonical SMILES: COC(c1nnc(o1)CCC(=O)NC1CCCCCC1)c1ccccc1
• InChI: InChI=1S/C20H27N3O3/c1-25-19(15-9-5-4-6-10-15)20-23-22-18(26-20)14-13-17(24)21-16-11-7-2-3-8-12-16/h4-6,9-10,16,19H,2-3,7-8,11-14H2,1H3,(H,21,24)
• InChIKey: DFIOCVXYOHZPKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.034773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.448558
• LogD (pH = 7.4): 2.4485583
• Log P: 2.4485583
• 摩尔折射率: 99.9037 cm^3
• 极化性: 38.29942 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -4.76
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6