1-(methoxymethyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]cyclobutane-1-carboxamide

• ChemBase编号: 663266
• 分子式: C13H22N2O4
• 平均质量: 270.32478
• 单一同位素质量: 270.15795719
• SMILES: C1(=O)N(CCNC(=O)C2(COC)CCC2)CCCO1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCN1CCCOC1=O
• InChI: InChI=1S/C13H22N2O4/c1-18-10-13(4-2-5-13)11(16)14-6-8-15-7-3-9-19-12(15)17/h2-10H2,1H3,(H,14,16)
• InChIKey: COTFTTBAZFSEOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.506893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08938696
• LogD (pH = 7.4): 0.08938706
• Log P: 0.08938707
• 摩尔折射率: 69.2 cm^3
• 极化性: 27.0987 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.04
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6