N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide

• ChemBase编号: 474071
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: N(C1CC1)(C(=O)CCc1cc(no1)O)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)CCc1onc(c1)O)C1CC1
• InChI: InChI=1S/C18H22N2O4/c1-2-23-15-5-3-4-13(10-15)12-20(14-6-7-14)18(22)9-8-16-11-17(21)19-24-16/h3-5,10-11,14H,2,6-9,12H2,1H3,(H,19,21)
• InChIKey: PECFBECCSWTDEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide
• IUPAC传统名: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide
• 别名: N-cyclopropyl-N-(3-ethoxybenzyl)-3-(3-hydroxyisoxazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3794045
• LogD (pH = 7.4): 1.1688826
• Log P: 2.504678
• 摩尔折射率: 90.3857 cm^3
• 极化性: 34.263515 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.21
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8