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

• ChemBase编号: 403272
• 分子式: C17H18N2OS
• 平均质量: 298.40262
• 单一同位素质量: 298.11398421
• SMILES: C(=O)(N1CC=CC1)c1cc(NCc2c(ccs2)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)NCc1sccc1C)N1CC=CC1
• InChI: InChI=1S/C17H18N2OS/c1-13-7-10-21-16(13)12-18-15-6-4-5-14(11-15)17(20)19-8-2-3-9-19/h2-7,10-11,18H,8-9,12H2,1H3
• InChIKey: BTKNFLRMGZXHLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.223724
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2496645
• LogD (pH = 7.4): 3.2504728
• Log P: 3.250483
• 摩尔折射率: 90.0169 cm^3
• 极化性: 32.535633 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.55
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4