2-(adamantan-1-yl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]acetamide

• ChemBase编号: 640162
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C1(=O)N(CCNC(=O)CC23CC4CC(C2)CC(C3)C4)CCCO1
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCN1CCCOC1=O
• InChI: InChI=1S/C18H28N2O3/c21-16(19-2-4-20-3-1-5-23-17(20)22)12-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-15H,1-12H2,(H,19,21)
• InChIKey: VTNQXNADMDRKJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]acetamide
• 别名: 2-(1-adamantyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.798343
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4824085
• LogD (pH = 7.4): 1.4824089
• Log P: 1.4824089
• 摩尔折射率: 86.4667 cm^3
• 极化性: 34.0995 Å^3
• 极化表面积: 58.64 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: 3.09
• LOG S: -4.18
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5