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

• ChemBase编号: 644294
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(noc1COC)CNC(=O)C1(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: COCc1onc(n1)CNC(=O)C1(CCCC1)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H24N4O3/c1-13-5-7-14(8-6-13)21-18(9-3-4-10-18)17(23)19-11-15-20-16(12-24-2)25-22-15/h5-8,21H,3-4,9-12H2,1-2H3,(H,19,23)
• InChIKey: BGDWISOWZHKJFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.55008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3010356
• LogD (pH = 7.4): 2.3019733
• Log P: 2.3019881
• 摩尔折射率: 96.183 cm^3
• 极化性: 35.71125 Å^3
• 极化表面积: 89.28 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: 2
• Log P: 1.42
• LOG S: -2.92
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 7