N-[4-(4-{[(2,6-dimethoxyphenyl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]furan-3-carboxamide

• ChemBase编号: 469499
• 分子式: C25H23N3O6
• 平均质量: 461.46662
• 单一同位素质量: 461.15868547
• SMILES: n1c(oc(c1CNC(=O)c1c(OC)cccc1OC)C)c1ccc(NC(=O)c2cocc2)cc1
• Canonical SMILES: COc1cccc(c1C(=O)NCc1nc(oc1C)c1ccc(cc1)NC(=O)c1ccoc1)OC
• InChI: InChI=1S/C25H23N3O6/c1-15-19(13-26-24(30)22-20(31-2)5-4-6-21(22)32-3)28-25(34-15)16-7-9-18(10-8-16)27-23(29)17-11-12-33-14-17/h4-12,14H,13H2,1-3H3,(H,26,30)(H,27,29)
• InChIKey: RUIIEFUVLVDVDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[(2,6-dimethoxyphenyl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]furan-3-carboxamide
• IUPAC传统名: N-[4-(4-{[(2,6-dimethoxyphenyl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]furan-3-carboxamide
• 别名: N-[4-(4-{[(2,6-dimethoxybenzoyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 11.797267
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9365127
• LogD (pH = 7.4): 2.9365015
• Log P: 2.936518
• 摩尔折射率: 136.0575 cm^3
• 极化性: 47.168655 Å^3
• 极化表面积: 115.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.76
• LOG S: -5.94
• 极化表面积: 115.83 Å^2
• 可自由旋转的化学键: 6