5-acetyl-2,4-dimethyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 543818
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCc1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Cc2c(O1)ccc(c2)CNC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C19H22N2O3/c1-10-7-15-8-14(5-6-16(15)24-10)9-20-19(23)17-11(2)18(13(4)22)21-12(17)3/h5-6,8,10,21H,7,9H2,1-4H3,(H,20,23)
• InChIKey: SOGHVRHYLJOMKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-2,4-dimethyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-2,4-dimethyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-2,4-dimethyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.509424
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3413427
• LogD (pH = 7.4): 2.3413134
• Log P: 2.341343
• 摩尔折射率: 94.0673 cm^3
• 极化性: 34.971024 Å^3
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.63
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 4