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

• ChemBase编号: 327325
• 分子式: C26H25N3O6
• 平均质量: 475.4932
• 单一同位素质量: 475.17433554
• SMILES: n1c(oc(c1CNC(=O)c1c(c(OC)ccc1)OC)C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C26H25N3O6/c1-15-19(11-12-34-15)25(31)28-18-8-5-7-17(13-18)26-29-21(16(2)35-26)14-27-24(30)20-9-6-10-22(32-3)23(20)33-4/h5-13H,14H2,1-4H3,(H,27,30)(H,28,31)
• InChIKey: PROICOJVVXAAGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805488
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1360745
• LogD (pH = 7.4): 3.136063
• Log P: 3.1360793
• 摩尔折射率: 141.2072 cm^3
• 极化性: 48.93124 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: 2.64
• LOG S: -6.42
• 极化表面积: 115.83 Å^2
• 可自由旋转的化学键: 6