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

• ChemBase编号: 770858
• 分子式: C28H30N4O4
• 平均质量: 486.5622
• 单一同位素质量: 486.22670546
• SMILES: n1c(oc(c1CNC(=O)c1c(cc([nH]1)C)C)C)c1ccc(NC(=O)CCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)c1[nH]c(cc1C)C)C
• InChI: InChI=1S/C28H30N4O4/c1-17-15-18(2)30-26(17)27(34)29-16-24-19(3)36-28(32-24)21-8-10-22(11-9-21)31-25(33)14-7-20-5-12-23(35-4)13-6-20/h5-6,8-13,15,30H,7,14,16H2,1-4H3,(H,29,34)(H,31,33)
• InChIKey: HZYJVBOOBHHDRD-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]-3,5-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(2-{4-[3-(4-methoxyphenyl)propanamido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
• 别名: N-{[2-(4-{[3-(4-methoxyphenyl)propanoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.591907
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.091541
• LogD (pH = 7.4): 4.0915456
• Log P: 4.0915456
• 摩尔折射率: 150.5605 cm^3
• 极化性: 52.68511 Å^3
• 极化表面积: 109.25 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: 5
• 质子供体: 3
• Log P: 3.89
• LOG S: -8.16
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 8