N-[(3-methylthiophen-2-yl)methyl]-2-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]aniline

• ChemBase编号: 703117
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: C(=O)(N1C(C=CC1)C(C)C)c1c(NCc2c(ccs2)C)cccc1
• Canonical SMILES: CC(C1C=CCN1C(=O)c1ccccc1NCc1sccc1C)C
• InChI: InChI=1S/C20H24N2OS/c1-14(2)18-9-6-11-22(18)20(23)16-7-4-5-8-17(16)21-13-19-15(3)10-12-24-19/h4-10,12,14,18,21H,11,13H2,1-3H3
• InChIKey: LKYPOPLRABZPRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylthiophen-2-yl)methyl]-2-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]aniline
• IUPAC传统名: 2-(2-isopropyl-2,5-dihydropyrrole-1-carbonyl)-N-[(3-methylthiophen-2-yl)methyl]aniline
• 别名: 2-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-N-[(3-methyl-2-thienyl)methyl]aniline

理论计算性质

JChem

• Acid pKa: 16.626427
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.204496
• LogD (pH = 7.4): 5.2045527
• Log P: 5.204553
• 摩尔折射率: 103.4313 cm^3
• 极化性: 38.062992 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.1
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5