methyl 4,5-dimethoxy-2-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}amino)benzoate

• ChemBase编号: 204131
• 分子式: C22H25N3O6
• 平均质量: 427.4504
• 单一同位素质量: 427.17433554
• SMILES: c1(c(cc(c(c1)OC)OC)NC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Nc1cc(OC)c(cc1C(=O)OC)OC)c[nH]2
• InChI: InChI=1S/C22H25N3O6/c1-28-14-5-6-17-15(9-14)13(12-24-17)7-8-23-22(27)25-18-11-20(30-3)19(29-2)10-16(18)21(26)31-4/h5-6,9-12,24H,7-8H2,1-4H3,(H2,23,25,27)
• InChIKey: LLGYSUNWUDJQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4,5-dimethoxy-2-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}amino)benzoate
• IUPAC传统名: methyl 4,5-dimethoxy-2-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}amino)benzoate

登记号

• PubChem SID: 164260041
• PubChem CID: 1767878

理论计算性质

• Acid pKa: 11.943928
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.393446
• LogD (pH = 7.4): 3.3934343
• Log P: 3.3934462
• 摩尔折射率: 116.3634 cm^3
• 极化性: 44.966442 Å^3
• 极化表面积: 110.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds