N-(3-cyclopentylpropyl)-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide

• ChemBase编号: 829382
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1c(oc(n1)CCC(=O)N(CCCC1CCCC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CCc1nnc(o1)c1ccccc1)CCCC1CCCC1
• InChI: InChI=1S/C20H27N3O2/c1-23(15-7-10-16-8-5-6-9-16)19(24)14-13-18-21-22-20(25-18)17-11-3-2-4-12-17/h2-4,11-12,16H,5-10,13-15H2,1H3
• InChIKey: MQYDSPYKLDOSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
• 别名: N-(3-cyclopentylpropyl)-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0486908
• LogD (pH = 7.4): 3.048691
• Log P: 3.048691
• 摩尔折射率: 109.4578 cm^3
• 极化性: 38.292656 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.93
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8