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

• ChemBase编号: 378641
• 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)Cn1nc(cc1C)C)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)Cn1nc(cc1C)C)CCOc1ccccc1
• InChI: InChI=1S/C27H29N5O4/c1-18-15-19(2)32(31-18)17-26(34)28-16-24-20(3)36-27(30-24)22-11-7-8-12-23(22)29-25(33)13-14-35-21-9-5-4-6-10-21/h4-12,15H,13-14,16-17H2,1-3H3,(H,28,34)(H,29,33)
• InChIKey: UMNDZMPMEYAPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-phenoxypropanamide
• IUPAC传统名: N-[2-(4-{[2-(3,5-dimethylpyrazol-1-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-phenoxypropanamide
• 别名: N-{2-[4-({[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 12.519401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.588028
• LogD (pH = 7.4): 2.590514
• Log P: 2.5905488
• 摩尔折射率: 158.0817 cm^3
• 极化性: 52.00778 Å^3
• 极化表面积: 111.28 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: 7
• 质子供体: 2
• Log P: 1.85
• LOG S: -6.91
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 10