N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 652125
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CC(NC(=O)C2CCOCC2)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C1CCOCC1)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H24N2O3/c24-20-12-18(22-21(25)16-8-10-26-11-9-16)14-23(20)13-17-6-3-5-15-4-1-2-7-19(15)17/h1-7,16,18H,8-14H2,(H,22,25)
• InChIKey: JCRJSDIRDZESRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.637526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.571991
• LogD (pH = 7.4): 1.5719911
• Log P: 1.5719911
• 摩尔折射率: 99.2769 cm^3
• 极化性: 39.737103 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.07
• LOG S: -2.81
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4