N-({2-[3-(2,5-dimethylfuran-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-methyl-1H-indole-2-carboxamide

• ChemBase编号: 345281
• 分子式: C28H26N4O4
• 平均质量: 482.53044
• 单一同位素质量: 482.19540533
• SMILES: c1(C(=O)Nc2cc(c3nc(c(o3)C)CNC(=O)c3[nH]c4c(c3)cc(cc4)C)ccc2)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)c1[nH]c2c(c1)cc(cc2)C)C
• InChI: InChI=1S/C28H26N4O4/c1-15-8-9-23-20(10-15)13-24(31-23)27(34)29-14-25-18(4)36-28(32-25)19-6-5-7-21(12-19)30-26(33)22-11-16(2)35-17(22)3/h5-13,31H,14H2,1-4H3,(H,29,34)(H,30,33)
• InChIKey: ZOHMGQILJWWJPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[3-(2,5-dimethylfuran-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-({2-[3-(2,5-dimethylfuran-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-methyl-1H-indole-2-carboxamide
• 别名: N-[(2-{3-[(2,5-dimethyl-3-furoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.911449
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.183163
• LogD (pH = 7.4): 4.183155
• Log P: 4.1831675
• 摩尔折射率: 149.4357 cm^3
• 极化性: 52.592743 Å^3
• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.42
• LOG S: -8.5
• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 6