3-cyclopentaneamido-N,4-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide

• ChemBase编号: 730397
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N(C(c1nocc1)C)C)c1cc(NC(=O)C2CCCC2)c(cc1)C
• Canonical SMILES: O=C(C1CCCC1)Nc1cc(ccc1C)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C20H25N3O3/c1-13-8-9-16(12-18(13)21-19(24)15-6-4-5-7-15)20(25)23(3)14(2)17-10-11-26-22-17/h8-12,14-15H,4-7H2,1-3H3,(H,21,24)
• InChIKey: ZHIVHJQXKKSGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentaneamido-N,4-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• IUPAC传统名: 3-cyclopentaneamido-N,4-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• 别名: 3-[(cyclopentylcarbonyl)amino]-N-(1-isoxazol-3-ylethyl)-N,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.79098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.430558
• LogD (pH = 7.4): 3.430558
• Log P: 3.4305582
• 摩尔折射率: 101.4615 cm^3
• 极化性: 37.556328 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.41
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5