1-methyl-N-(propan-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 736622
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(c1n(ccc1)C)N(Cc1c(cc(c(c1)OC)OC)OC)C(C)C
• Canonical SMILES: COc1cc(OC)c(cc1CN(C(=O)c1cccn1C)C(C)C)OC
• InChI: InChI=1S/C19H26N2O4/c1-13(2)21(19(22)15-8-7-9-20(15)3)12-14-10-17(24-5)18(25-6)11-16(14)23-4/h7-11,13H,12H2,1-6H3
• InChIKey: PSRCVGRHEINAKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(propan-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-isopropyl-1-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrole-2-carboxamide
• 别名: N-isopropyl-1-methyl-N-(2,4,5-trimethoxybenzyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5196419
• LogD (pH = 7.4): 2.5196419
• Log P: 2.5196419
• 摩尔折射率: 97.6324 cm^3
• 极化性: 37.153294 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.89
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7