N-[2-(3-methylthiophen-2-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 719637
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(c(ccs1)C)CCNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCc1sccc1C
• InChI: InChI=1S/C18H23N3OS/c1-14-7-12-23-16(14)6-9-20-18(22)17(21-10-2-3-11-21)15-5-4-8-19-13-15/h4-5,7-8,12-13,17H,2-3,6,9-11H2,1H3,(H,20,22)
• InChIKey: GLWLVJQJTBCBJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylthiophen-2-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(3-methylthiophen-2-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[2-(3-methyl-2-thienyl)ethyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.253235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.883248
• LogD (pH = 7.4): 2.4097483
• Log P: 2.6488779
• 摩尔折射率: 93.9427 cm^3
• 极化性: 36.163082 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.36
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6