2-(morpholin-3-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide

• ChemBase编号: 524868
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: C(=O)(Nc1c2c(ccc1)CCCC2)CC1NCCOC1
• Canonical SMILES: O=C(Nc1cccc2c1CCCC2)CC1COCCN1
• InChI: InChI=1S/C16H22N2O2/c19-16(10-13-11-20-9-8-17-13)18-15-7-3-5-12-4-1-2-6-14(12)15/h3,5,7,13,17H,1-2,4,6,8-11H2,(H,18,19)
• InChIKey: NYMWAGOWUHBKBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-3-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
• IUPAC传统名: 2-(morpholin-3-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
• 别名: 2-(3-morpholinyl)-N-(5,6,7,8-tetrahydro-1-naphthalenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.199749
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.038531322
• LogD (pH = 7.4): 1.6779548
• Log P: 2.2499404
• 摩尔折射率: 79.9816 cm^3
• 极化性: 30.544456 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.62
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3