N-methyl-2-(pyridin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase编号: 553984
• 分子式: C18H20N2O
• 平均质量: 280.3642
• 单一同位素质量: 280.15756327
• SMILES: C(=O)(N(C1c2c(CCC1)cccc2)C)Cc1cnccc1
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)Cc1cccnc1
• InChI: InChI=1S/C18H20N2O/c1-20(18(21)12-14-6-5-11-19-13-14)17-10-4-8-15-7-2-3-9-16(15)17/h2-3,5-7,9,11,13,17H,4,8,10,12H2,1H3
• InChIKey: ZDEDDYZHOQVHBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyridin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC传统名: N-methyl-2-(pyridin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• 别名: N-methyl-2-(3-pyridinyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6659634
• LogD (pH = 7.4): 2.7458503
• Log P: 2.746997
• 摩尔折射率: 83.6187 cm^3
• 极化性: 32.322445 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.28
• LOG S: -1.89
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3