2-[(1-ethyl-1H-indol-3-yl)sulfanyl]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 639102
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: n1(cc(c2c1cccc2)SCC(=O)NCC1CN(CC1)C)CC
• Canonical SMILES: CCn1cc(c2c1cccc2)SCC(=O)NCC1CCN(C1)C
• InChI: InChI=1S/C18H25N3OS/c1-3-21-12-17(15-6-4-5-7-16(15)21)23-13-18(22)19-10-14-8-9-20(2)11-14/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,19,22)
• InChIKey: FFAAGEDIHFYNGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-1H-indol-3-yl)sulfanyl]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(1-ethylindol-3-yl)sulfanyl]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
• 别名: 2-[(1-ethyl-1H-indol-3-yl)thio]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.874569
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2785424
• LogD (pH = 7.4): 0.2889532
• Log P: 1.9484868
• 摩尔折射率: 98.0691 cm^3
• 极化性: 38.951 Å^3
• 极化表面积: 37.27 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: 2
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.68
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 6