N-cyclopentyl-2-({[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}amino)propanamide

• ChemBase编号: 501361
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(cc(o1)CNC(C(=O)NC1CCCC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNC(C(=O)NC1CCCC1)C
• InChI: InChI=1S/C19H25N3O3/c1-13(19(23)21-15-7-3-4-8-15)20-12-17-11-18(22-25-17)14-6-5-9-16(10-14)24-2/h5-6,9-11,13,15,20H,3-4,7-8,12H2,1-2H3,(H,21,23)
• InChIKey: QZZOJJCQJSYAJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-({[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}amino)propanamide
• IUPAC传统名: N-cyclopentyl-2-({[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}amino)propanamide
• 别名: N-cyclopentyl-2-({[3-(3-methoxyphenyl)isoxazol-5-yl]methyl}amino)propanamide

理论计算性质

JChem

• Acid pKa: 14.975352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.017266
• LogD (pH = 7.4): 2.368208
• Log P: 2.5097284
• 摩尔折射率: 95.5635 cm^3
• 极化性: 38.35675 Å^3
• 极化表面积: 76.39 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: 2.5
• LOG S: -3.84
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 7