N-[2-(4-{[3-(3,4-dimethoxyphenyl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide

• ChemBase编号: 696420
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: c1(nc(c(o1)C)CNC(=O)CCc1cc(c(cc1)OC)OC)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: COc1ccc(cc1OC)CCC(=O)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1
• InChI: InChI=1S/C27H31N3O5/c1-17-22(16-28-25(31)14-12-18-11-13-23(33-2)24(15-18)34-3)30-27(35-17)20-9-4-5-10-21(20)29-26(32)19-7-6-8-19/h4-5,9-11,13,15,19H,6-8,12,14,16H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: UALGAZPJMOIEIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[3-(3,4-dimethoxyphenyl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide
• IUPAC传统名: N-[2-(4-{[3-(3,4-dimethoxyphenyl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide
• 别名: N-{2-[4-({[3-(3,4-dimethoxyphenyl)propanoyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.622463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5911937
• LogD (pH = 7.4): 3.5911944
• Log P: 3.591197
• 摩尔折射率: 143.5262 cm^3
• 极化性: 51.234905 Å^3
• 极化表面积: 102.69 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: 1.77
• LOG S: -5.71
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 8