N-[(2-{4-[3-(4-methoxyphenyl)propanamido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-1-methylpiperidine-2-carboxamide

• ChemBase编号: 697052
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: n1c(oc(c1CNC(=O)C1N(C)CCCC1)C)c1ccc(NC(=O)CCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)C1CCCCN1C)C
• InChI: InChI=1S/C28H34N4O4/c1-19-24(18-29-27(34)25-6-4-5-17-32(25)2)31-28(36-19)21-10-12-22(13-11-21)30-26(33)16-9-20-7-14-23(35-3)15-8-20/h7-8,10-15,25H,4-6,9,16-18H2,1-3H3,(H,29,34)(H,30,33)
• InChIKey: KOCWIUDXHUPBGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.199866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5894548
• LogD (pH = 7.4): 3.1804395
• Log P: 3.4783242
• 摩尔折射率: 150.3791 cm^3
• 极化性: 53.91451 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.51
• LOG S: -5.47
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8