methyl 2,4-dimethyl-5-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-pyrrole-3-carboxylate

• ChemBase编号: 184149
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c1(c(c([nH]c1C)C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)[nH]c(c1C)C(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C20H23NO6/c1-11-17(20(23)27-6)12(2)21-18(11)14(22)8-7-13-9-15(24-3)19(26-5)16(10-13)25-4/h7-10,21H,1-6H3/b8-7+
• InChIKey: DXPBJRRTCWVKOE-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2,4-dimethyl-5-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-pyrrole-3-carboxylate
• IUPAC传统名: methyl 2,4-dimethyl-5-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-pyrrole-3-carboxylate

登记号

• PubChem SID: 164240059
• PubChem CID: 6079923

理论计算性质

• Acid pKa: 11.351254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1336558
• LogD (pH = 7.4): 3.1336138
• Log P: 3.1336565
• 摩尔折射率: 103.1191 cm^3
• 极化性: 38.58583 Å^3
• 极化表面积: 86.85 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: Rare Derivatives of Natural Compounds