4-{[(3-methylthiophen-2-yl)methyl]amino}-N-[2-(pyrrolidin-1-yl)ethyl]benzamide

• ChemBase编号: 647175
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(c(ccs1)C)CNc1ccc(C(=O)NCCN2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NCc1sccc1C)NCCN1CCCC1
• InChI: InChI=1S/C19H25N3OS/c1-15-8-13-24-18(15)14-21-17-6-4-16(5-7-17)19(23)20-9-12-22-10-2-3-11-22/h4-8,13,21H,2-3,9-12,14H2,1H3,(H,20,23)
• InChIKey: OUUGNMOBHSECBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3-methylthiophen-2-yl)methyl]amino}-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 4-{[(3-methylthiophen-2-yl)methyl]amino}-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• 别名: 4-{[(3-methyl-2-thienyl)methyl]amino}-N-(2-pyrrolidin-1-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.709839
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2771619
• LogD (pH = 7.4): 2.03892
• Log P: 3.0955582
• 摩尔折射率: 102.3307 cm^3
• 极化性: 37.98676 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.52
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7