3-(4-hydroxyphenyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 709280
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: n1c(cc(o1)CN(C(=O)CCc1ccc(cc1)O)C)c1ccncc1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C19H19N3O3/c1-22(19(24)7-4-14-2-5-16(23)6-3-14)13-17-12-18(21-25-17)15-8-10-20-11-9-15/h2-3,5-6,8-12,23H,4,7,13H2,1H3
• InChIKey: NYWPUPKCARWGLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide
• 别名: 3-(4-hydroxyphenyl)-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.505265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2119935
• LogD (pH = 7.4): 2.213394
• Log P: 2.2168298
• 摩尔折射率: 94.1025 cm^3
• 极化性: 36.975674 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.58
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6