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

• ChemBase编号: 612530
• 分子式: C28H28N4O4
• 平均质量: 484.54632
• 单一同位素质量: 484.2110554
• SMILES: n1c(oc(c1CNC(=O)CCc1ncccc1)C)c1cc(NC(=O)Cc2ccc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)CCc1ccccn1
• InChI: InChI=1S/C28H28N4O4/c1-19-25(18-30-26(33)14-11-22-7-3-4-15-29-22)32-28(36-19)21-6-5-8-23(17-21)31-27(34)16-20-9-12-24(35-2)13-10-20/h3-10,12-13,15,17H,11,14,16,18H2,1-2H3,(H,30,33)(H,31,34)
• InChIKey: QQVULKFPVZBMCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.619534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9689224
• LogD (pH = 7.4): 3.014471
• Log P: 3.0150867
• 摩尔折射率: 147.204 cm^3
• 极化性: 52.603394 Å^3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.19
• LOG S: -6.74
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 9