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

• ChemBase编号: 205196
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: c1(c(cc(c(c1)OC)OC)NC(=O)NCCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NC(=O)NCCc1c[nH]c2c1cccc2)OC
• InChI: InChI=1S/C21H23N3O5/c1-27-18-10-15(20(25)29-3)17(11-19(18)28-2)24-21(26)22-9-8-13-12-23-16-7-5-4-6-14(13)16/h4-7,10-12,23H,8-9H2,1-3H3,(H2,22,24,26)
• InChIKey: PELUZSHXALNHDP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261106
• PubChem CID: 1772216

理论计算性质

• Acid pKa: 11.943913
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.5511174
• LogD (pH = 7.4): 3.5511057
• Log P: 3.5511174
• 摩尔折射率: 109.9002 cm^3
• 极化性: 42.438274 Å^3
• 极化表面积: 101.68 Å^2
• 可自由旋转的化学键: 8
• 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