N-methyl-3-(2-phenylpropyl)-N-[2-(pyridin-2-yl)ethyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 854908
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(C(=O)N(CCc2ncccc2)C)cc(no1)CC(c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1onc(c1)CC(c1ccccc1)C)CCc1ccccn1
• InChI: InChI=1S/C21H23N3O2/c1-16(17-8-4-3-5-9-17)14-19-15-20(26-23-19)21(25)24(2)13-11-18-10-6-7-12-22-18/h3-10,12,15-16H,11,13-14H2,1-2H3
• InChIKey: FGQJRJTXUZYMAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-phenylpropyl)-N-[2-(pyridin-2-yl)ethyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-methyl-3-(2-phenylpropyl)-N-[2-(pyridin-2-yl)ethyl]-1,2-oxazole-5-carboxamide
• 别名: N-methyl-3-(2-phenylpropyl)-N-[2-(2-pyridinyl)ethyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0343943
• LogD (pH = 7.4): 3.0777833
• Log P: 3.078368
• 摩尔折射率: 101.3452 cm^3
• 极化性: 38.33175 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -4.74
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7