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

• ChemBase编号: 443469
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1nc(oc1C)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C27H29N5O4/c1-4-19-16-24(32(3)31-19)26(34)28-17-23-18(2)36-27(30-23)21-12-8-9-13-22(21)29-25(33)14-15-35-20-10-6-5-7-11-20/h5-13,16H,4,14-15,17H2,1-3H3,(H,28,34)(H,29,33)
• InChIKey: XSBHPZUOODOXPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.652115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1910238
• LogD (pH = 7.4): 3.1911204
• Log P: 3.191124
• 摩尔折射率: 158.608 cm^3
• 极化性: 51.799416 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: 2.38
• LOG S: -7.81
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 9