2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)acetamide

• ChemBase编号: 749817
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)NCc1cc2c(cc1)CCCC2
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C22H27N3O2/c26-22(24-15-17-7-8-18-4-1-2-5-19(18)14-17)21(20-6-3-9-23-16-20)25-10-12-27-13-11-25/h3,6-9,14,16,21H,1-2,4-5,10-13,15H2,(H,24,26)
• InChIKey: ILJYXGQHJKFGAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)acetamide
• IUPAC传统名: 2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)acetamide
• 别名: 2-morpholin-4-yl-2-pyridin-3-yl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.12756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6385937
• LogD (pH = 7.4): 2.7600884
• Log P: 2.7618701
• 摩尔折射率: 106.1619 cm^3
• 极化性: 41.087593 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.67
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5