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

• ChemBase编号: 731578
• 分子式: C26H25N3O4S
• 平均质量: 475.5594
• 单一同位素质量: 475.1565773
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCc1cc(C(=O)OC)cc(NC(=O)Cc2cscc2)c1)C)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cccc3c2[nH]c(c3C)C)cc(c1)NC(=O)Cc1ccsc1
• InChI: InChI=1S/C26H25N3O4S/c1-15-16(2)28-24-21(15)5-4-6-22(24)25(31)27-13-18-9-19(26(32)33-3)12-20(10-18)29-23(30)11-17-7-8-34-14-17/h4-10,12,14,28H,11,13H2,1-3H3,(H,27,31)(H,29,30)
• InChIKey: QYBUSCJUYNHVNO-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-(thiophen-3-yl)acetamido]benzoate
• IUPAC传统名: methyl 3-{[(2,3-dimethyl-1H-indol-7-yl)formamido]methyl}-5-[2-(thiophen-3-yl)acetamido]benzoate
• 别名: methyl 3-({[(2,3-dimethyl-1H-indol-7-yl)carbonyl]amino}methyl)-5-[(3-thienylacetyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 13.473112
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.4397492
• LogD (pH = 7.4): 4.439749
• Log P: 4.4397492
• 摩尔折射率: 134.6391 cm^3
• 极化性: 50.86516 Å^3
• 极化表面积: 100.29 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: 4
• 质子供体: 3
• Log P: 4.6
• LOG S: -8.64
• 极化表面积: 100.29 Å^2
• 可自由旋转的化学键: 7