N-(3-carbamoylphenyl)-3-{[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]methyl}benzamide

• ChemBase编号: 823294
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(C=CC1)C(C)C)Cc1cc(C(=O)Nc2cc(C(=O)N)ccc2)ccc1
• Canonical SMILES: CC(C1C=CCN1Cc1cccc(c1)C(=O)Nc1cccc(c1)C(=O)N)C
• InChI: InChI=1S/C22H25N3O2/c1-15(2)20-10-5-11-25(20)14-16-6-3-8-18(12-16)22(27)24-19-9-4-7-17(13-19)21(23)26/h3-10,12-13,15,20H,11,14H2,1-2H3,(H2,23,26)(H,24,27)
• InChIKey: RJMPOWVJOAAYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoylphenyl)-3-{[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]methyl}benzamide
• IUPAC传统名: N-(3-carbamoylphenyl)-3-[(2-isopropyl-2,5-dihydropyrrol-1-yl)methyl]benzamide
• 别名: N-[3-(aminocarbonyl)phenyl]-3-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.232518
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6960851
• LogD (pH = 7.4): 2.4570856
• Log P: 3.5169287
• 摩尔折射率: 110.9766 cm^3
• 极化性: 41.055775 Å^3
• 极化表面积: 75.43 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: 3.09
• LOG S: -4.49
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6