1-{2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 401023
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc2c1cccc2)CN1CCCC1=O
• InChI: InChI=1S/C21H24N2O3/c24-20-9-4-10-22(20)15-21(25)23-11-12-26-18(14-23)13-17-7-3-6-16-5-1-2-8-19(16)17/h1-3,5-8,18H,4,9-15H2
• InChIKey: IARSCCRYMBBNFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-{2-[2-(1-naphthylmethyl)-4-morpholinyl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.430145
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6063373
• LogD (pH = 7.4): 1.6063373
• Log P: 1.6063373
• 摩尔折射率: 99.4173 cm^3
• 极化性: 39.73855 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.9
• LOG S: -2.07
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4