methyl 3-{[(2,3-dimethyl-1H-indol-7-yl)formamido]methyl}-5-(furan-2-amido)benzoate

• ChemBase编号: 393811
• 分子式: C25H23N3O5
• 平均质量: 445.46722
• 单一同位素质量: 445.16377085
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2occc2)c1)C)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cccc3c2[nH]c(c3C)C)cc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C25H23N3O5/c1-14-15(2)27-22-19(14)6-4-7-20(22)23(29)26-13-16-10-17(25(31)32-3)12-18(11-16)28-24(30)21-8-5-9-33-21/h4-12,27H,13H2,1-3H3,(H,26,29)(H,28,30)
• InChIKey: JMAJDHZXTIUNTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(2,3-dimethyl-1H-indol-7-yl)formamido]methyl}-5-(furan-2-amido)benzoate
• IUPAC传统名: methyl 3-{[(2,3-dimethyl-1H-indol-7-yl)formamido]methyl}-5-(furan-2-amido)benzoate
• 别名: methyl 3-({[(2,3-dimethyl-1H-indol-7-yl)carbonyl]amino}methyl)-5-(2-furoylamino)benzoate

理论计算性质

JChem

• Acid pKa: 10.44742
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.7393837
• LogD (pH = 7.4): 3.7390187
• Log P: 3.7393885
• 摩尔折射率: 125.8728 cm^3
• 极化性: 47.227917 Å^3
• 极化表面积: 113.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.08
• LOG S: -7.49
• 极化表面积: 113.43 Å^2
• 可自由旋转的化学键: 6