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

• ChemBase编号: 716696
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(NC1CCCCCC1)CCc1nnc(o1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H27N3O2/c1-15-7-6-8-16(13-15)14-20-23-22-19(25-20)12-11-18(24)21-17-9-4-2-3-5-10-17/h6-8,13,17H,2-5,9-12,14H2,1H3,(H,21,24)
• InChIKey: USOUDJBPBCFPAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.126146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0340116
• LogD (pH = 7.4): 3.0340116
• Log P: 3.0340116
• 摩尔折射率: 98.8555 cm^3
• 极化性: 37.448185 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.38
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6