N-methyl-1-[(4-methylphenyl)amino]-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 748913
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(noc1CCC)CN(C(=O)C1(Nc2ccc(cc2)C)CCCC1)C
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)C1(CCCC1)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C20H28N4O2/c1-4-7-18-21-17(23-26-18)14-24(3)19(25)20(12-5-6-13-20)22-16-10-8-15(2)9-11-16/h8-11,22H,4-7,12-14H2,1-3H3
• InChIKey: RVFKFXXSXTZQEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[(4-methylphenyl)amino]-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: N-methyl-1-[(4-methylphenyl)amino]-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]cyclopentane-1-carboxamide
• 别名: N-methyl-1-[(4-methylphenyl)amino]-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.113407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8353057
• LogD (pH = 7.4): 3.8363407
• Log P: 3.8363538
• 摩尔折射率: 103.8542 cm^3
• 极化性: 38.59708 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.55
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7