2-(methylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

• ChemBase编号: 841460
• 分子式: C15H22N2O
• 平均质量: 246.34798
• 单一同位素质量: 246.17321333
• SMILES: N(C(=O)CNC)C(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: CNCC(=O)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C15H22N2O/c1-11(17-15(18)10-16-2)13-8-7-12-5-3-4-6-14(12)9-13/h7-9,11,16H,3-6,10H2,1-2H3,(H,17,18)
• InChIKey: BYUUKMXAXDECEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(methylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• 别名: N~2~-methyl-N~1~-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]glycinamide

理论计算性质

JChem

• Acid pKa: 14.813566
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.6756456
• LogD (pH = 7.4): 0.8812227
• Log P: 2.2951407
• 摩尔折射率: 74.0105 cm^3
• 极化性: 28.75649 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: 2.11
• LOG S: -2.8
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4