N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide

• ChemBase编号: 703085
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1c(onc1CCNC(=O)C1(c2ccc(cc2)OC)CCCC1)C1CCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C21H27N3O3/c1-26-17-9-7-16(8-10-17)21(12-2-3-13-21)20(25)22-14-11-18-23-19(27-24-18)15-5-4-6-15/h7-10,15H,2-6,11-14H2,1H3,(H,22,25)
• InChIKey: QPLJYBOAGJRTSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
• 别名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4-methoxyphenyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.015803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.914363
• LogD (pH = 7.4): 3.914363
• Log P: 3.914363
• 摩尔折射率: 102.9027 cm^3
• 极化性: 39.328648 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: 2.77
• LOG S: -4.26
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7