5-acetyl-N,2,4-trimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 839498
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)C1CCCc2c1cccc2
• InChI: InChI=1S/C20H24N2O2/c1-12-18(13(2)21-19(12)14(3)23)20(24)22(4)17-11-7-9-15-8-5-6-10-16(15)17/h5-6,8,10,17,21H,7,9,11H2,1-4H3
• InChIKey: KVSHHDPOMSQLOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N,2,4-trimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N,2,4-trimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N,2,4-trimethyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.461724
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2550197
• LogD (pH = 7.4): 3.2550163
• Log P: 3.2550197
• 摩尔折射率: 96.9542 cm^3
• 极化性: 36.131134 Å^3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.2
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3