N-{3-[(2-ethylphenyl)carbamoyl]phenyl}-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 561954
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: C(=O)(c1n(ccc1)C)Nc1cc(C(=O)Nc2c(CC)cccc2)ccc1
• Canonical SMILES: CCc1ccccc1NC(=O)c1cccc(c1)NC(=O)c1cccn1C
• InChI: InChI=1S/C21H21N3O2/c1-3-15-8-4-5-11-18(15)23-20(25)16-9-6-10-17(14-16)22-21(26)19-12-7-13-24(19)2/h4-14H,3H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: OQHNYFTWXOFQMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2-ethylphenyl)carbamoyl]phenyl}-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-{3-[(2-ethylphenyl)carbamoyl]phenyl}-1-methylpyrrole-2-carboxamide
• 别名: N-(3-{[(2-ethylphenyl)amino]carbonyl}phenyl)-1-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.57702
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.338567
• LogD (pH = 7.4): 4.3385663
• Log P: 4.338567
• 摩尔折射率: 106.3002 cm^3
• 极化性: 38.623913 Å^3
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.43
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 5