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

• ChemBase编号: 641043
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C(=O)(CC1NCCOC1)NCc1cc2c(cc1)CCCC2
• Canonical SMILES: O=C(CC1COCCN1)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C17H24N2O2/c20-17(10-16-12-21-8-7-18-16)19-11-13-5-6-14-3-1-2-4-15(14)9-13/h5-6,9,16,18H,1-4,7-8,10-12H2,(H,19,20)
• InChIKey: UFTNVDXTNLJFJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.818619
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3320885
• LogD (pH = 7.4): 1.384478
• Log P: 1.9568449
• 摩尔折射率: 83.0358 cm^3
• 极化性: 32.394253 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.43
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4