N-{4-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 653220
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1C(C=CC1)C(C)C)Nc1c(cc(C(=O)NCCOC)cc1)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)C)NC(=O)N1CC=CC1C(C)C
• InChI: InChI=1S/C19H27N3O3/c1-13(2)17-6-5-10-22(17)19(24)21-16-8-7-15(12-14(16)3)18(23)20-9-11-25-4/h5-8,12-13,17H,9-11H2,1-4H3,(H,20,23)(H,21,24)
• InChIKey: IAYGZZIVHGOVRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: 2-isopropyl-N-{4-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-2,5-dihydropyrrole-1-carboxamide
• 别名: 2-isopropyl-N-(4-{[(2-methoxyethyl)amino]carbonyl}-2-methylphenyl)-2,5-dihydro-1H-pyrrole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.876456
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5252857
• LogD (pH = 7.4): 2.5252845
• Log P: 2.525286
• 摩尔折射率: 101.2149 cm^3
• 极化性: 37.242733 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.5
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6