5-acetyl-N,2,4-trimethyl-N-(quinolin-5-ylmethyl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 428461
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)Cc1cccc2c1cccn2
• InChI: InChI=1S/C20H21N3O2/c1-12-18(13(2)22-19(12)14(3)24)20(25)23(4)11-15-7-5-9-17-16(15)8-6-10-21-17/h5-10,22H,11H2,1-4H3
• InChIKey: SFKOSFPWTITMOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N,2,4-trimethyl-N-(quinolin-5-ylmethyl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N,2,4-trimethyl-N-(quinolin-5-ylmethyl)-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N,2,4-trimethyl-N-(5-quinolinylmethyl)-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.468861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.405798
• LogD (pH = 7.4): 2.4236453
• Log P: 2.4238815
• 摩尔折射率: 98.6937 cm^3
• 极化性: 38.035435 Å^3
• 极化表面积: 66.06 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: 1
• Log P: 1.93
• LOG S: -3.29
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4