N-[2-(3-methylthiophen-2-yl)ethyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 520851
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: c1(C(=O)NCCc2c(ccs2)C)c(C2CNCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)NCCc1sccc1C
• InChI: InChI=1S/C18H22N2OS/c1-13-8-11-22-17(13)7-10-20-18(21)16-5-3-2-4-15(16)14-6-9-19-12-14/h2-5,8,11,14,19H,6-7,9-10,12H2,1H3,(H,20,21)
• InChIKey: IGFBGGGCRBJYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylthiophen-2-yl)ethyl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-[2-(3-methylthiophen-2-yl)ethyl]-2-(pyrrolidin-3-yl)benzamide
• 别名: N-[2-(3-methyl-2-thienyl)ethyl]-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.177219
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.0092453165
• LogD (pH = 7.4): 0.35458574
• Log P: 3.2254493
• 摩尔折射率: 92.1852 cm^3
• 极化性: 34.9278 Å^3
• 极化表面积: 41.13 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: 2
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.59
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5