2-(methylamino)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide

• ChemBase编号: 570192
• 分子式: C12H18N2OS
• 平均质量: 238.34912
• 单一同位素质量: 238.11398421
• SMILES: c1(c2c(sc1)CCCC2)CNC(=O)CNC
• Canonical SMILES: CNCC(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C12H18N2OS/c1-13-7-12(15)14-6-9-8-16-11-5-3-2-4-10(9)11/h8,13H,2-7H2,1H3,(H,14,15)
• InChIKey: RLKOAPJTWSBELJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(methylamino)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
• 别名: N~2~-methyl-N~1~-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.618219
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.1795094
• LogD (pH = 7.4): 0.37718162
• Log P: 1.791447
• 摩尔折射率: 66.6356 cm^3
• 极化性: 25.553787 Å^3
• 极化表面积: 41.13 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: 2
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.17
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4