3-cyclopentaneamido-N,4-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 763153
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(noc1C)CN(C(=O)c1cc(NC(=O)C2CCCC2)c(cc1)C)C
• Canonical SMILES: O=C(C1CCCC1)Nc1cc(ccc1C)C(=O)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C19H24N4O3/c1-12-8-9-15(10-16(12)21-18(24)14-6-4-5-7-14)19(25)23(3)11-17-20-13(2)26-22-17/h8-10,14H,4-7,11H2,1-3H3,(H,21,24)
• InChIKey: WWOZTCOPZHJNIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentaneamido-N,4-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• IUPAC传统名: 3-cyclopentaneamido-N,4-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• 别名: 3-[(cyclopentylcarbonyl)amino]-N,4-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.791135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8323045
• LogD (pH = 7.4): 2.8323045
• Log P: 2.8323045
• 摩尔折射率: 100.6153 cm^3
• 极化性: 36.631474 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.91
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5