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

• ChemBase编号: 475162
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: N1(C(=O)c2cc(NCc3sc(cc3)C)ccc2)C(C=CC1)C(C)C
• Canonical SMILES: CC(C1C=CCN1C(=O)c1cccc(c1)NCc1ccc(s1)C)C
• InChI: InChI=1S/C20H24N2OS/c1-14(2)19-8-5-11-22(19)20(23)16-6-4-7-17(12-16)21-13-18-10-9-15(3)24-18/h4-10,12,14,19,21H,11,13H2,1-3H3
• InChIKey: VNNVWZUGAJLKHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.243183
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6861587
• LogD (pH = 7.4): 4.686982
• Log P: 4.6869926
• 摩尔折射率: 103.4464 cm^3
• 极化性: 38.06541 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: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.14
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5