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

• ChemBase编号: 517298
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)N(CCCC1CCCC1)C
• Canonical SMILES: Cc1cccc(c1)Cc1nnc(o1)CCC(=O)N(CCCC1CCCC1)C
• InChI: InChI=1S/C22H31N3O2/c1-17-7-5-10-19(15-17)16-21-24-23-20(27-21)12-13-22(26)25(2)14-6-11-18-8-3-4-9-18/h5,7,10,15,18H,3-4,6,8-9,11-14,16H2,1-2H3
• InChIKey: TWZRYVHQEXGIJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-(3-cyclopentylpropyl)-N-methyl-3-[5-(3-methylbenzyl)-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): 3.4947467
• LogD (pH = 7.4): 3.4947467
• Log P: 3.4947467
• 摩尔折射率: 108.56 cm^3
• 极化性: 41.129578 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -5.67
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 9