N-[2-(5-methyl-4-{[3-(5-methyl-1H-pyrazol-1-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]-3-phenoxypropanamide

• ChemBase编号: 534158
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: c1(nc(c(o1)C)CNC(=O)CCn1nccc1C)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)CCn1nccc1C)CCOc1ccccc1
• InChI: InChI=1S/C27H29N5O4/c1-19-12-15-29-32(19)16-13-25(33)28-18-24-20(2)36-27(31-24)22-10-6-7-11-23(22)30-26(34)14-17-35-21-8-4-3-5-9-21/h3-12,15H,13-14,16-18H2,1-2H3,(H,28,33)(H,30,34)
• InChIKey: MZPWVLXFAOYIRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-4-{[3-(5-methyl-1H-pyrazol-1-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]-3-phenoxypropanamide
• IUPAC传统名: N-[2-(5-methyl-4-{[3-(5-methylpyrazol-1-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]-3-phenoxypropanamide
• 别名: N-[(5-methyl-2-{2-[(3-phenoxypropanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-3-(5-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.635031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6958036
• LogD (pH = 7.4): 2.6961842
• Log P: 2.6961913
• 摩尔折射率: 158.1896 cm^3
• 极化性: 52.087566 Å^3
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.76
• LOG S: -6.57
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 11