N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 456244
• 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)c1cn(nc1)C(C)C)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1cnn(c1)C(C)C)CCOc1ccccc1
• InChI: InChI=1S/C27H29N5O4/c1-18(2)32-17-20(15-29-32)26(34)28-16-24-19(3)36-27(31-24)22-11-7-8-12-23(22)30-25(33)13-14-35-21-9-5-4-6-10-21/h4-12,15,17-18H,13-14,16H2,1-3H3,(H,28,34)(H,30,33)
• InChIKey: MUIVHTYJFCLPFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-[(5-methyl-2-{2-[(3-phenoxypropanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.54564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2125845
• LogD (pH = 7.4): 3.2125967
• Log P: 3.2125998
• 摩尔折射率: 158.6795 cm^3
• 极化性: 51.877033 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: 2.42
• LOG S: -7.36
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 9