2-[4-(propan-2-yl)morpholin-2-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)acetamide

• ChemBase编号: 607208
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(CC(CC(=O)NCc2cc3c(cc2)CCCC3)OCC1)C(C)C
• Canonical SMILES: O=C(CC1OCCN(C1)C(C)C)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C20H30N2O2/c1-15(2)22-9-10-24-19(14-22)12-20(23)21-13-16-7-8-17-5-3-4-6-18(17)11-16/h7-8,11,15,19H,3-6,9-10,12-14H2,1-2H3,(H,21,23)
• InChIKey: UPEPENDSSUSXIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.906685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0400766
• LogD (pH = 7.4): 2.709557
• Log P: 3.1132758
• 摩尔折射率: 97.4979 cm^3
• 极化性: 37.922577 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.13
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5