methyl 3-{[(2,3-dimethyl-1H-indol-7-yl)formamido]methyl}-5-[2-(1,3-thiazol-4-yl)acetamido]benzoate

• ChemBase编号: 826217
• 分子式: C25H24N4O4S
• 平均质量: 476.54746
• 单一同位素质量: 476.15182627
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCc1cc(C(=O)OC)cc(NC(=O)Cc2ncsc2)c1)C)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cccc3c2[nH]c(c3C)C)cc(c1)NC(=O)Cc1ncsc1
• InChI: InChI=1S/C25H24N4O4S/c1-14-15(2)28-23-20(14)5-4-6-21(23)24(31)26-11-16-7-17(25(32)33-3)9-18(8-16)29-22(30)10-19-12-34-13-27-19/h4-9,12-13,28H,10-11H2,1-3H3,(H,26,31)(H,29,30)
• InChIKey: AZZMPMVDUPKYFS-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-[2-(1,3-thiazol-4-yl)acetamido]benzoate
• IUPAC传统名: methyl 3-{[(2,3-dimethyl-1H-indol-7-yl)formamido]methyl}-5-[2-(1,3-thiazol-4-yl)acetamido]benzoate
• 别名: methyl 3-({[(2,3-dimethyl-1H-indol-7-yl)carbonyl]amino}methyl)-5-[(1,3-thiazol-4-ylacetyl)amino]benzoate

理论计算性质

JChem

• 摩尔折射率: 132.3697 cm^3
• 极化性: 50.000298 Å^3
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.409673
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.7037508
• LogD (pH = 7.4): 3.7039473
• Log P: 3.7039502

Provided by Chembridge

• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 3
• Log P: 3.29
• LOG S: -8.08