2,3,5,6-tetramethyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]benzamide

• ChemBase编号: 393641
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCCN1CCCOC1=O
• InChI: InChI=1S/C17H24N2O3/c1-11-10-12(2)14(4)15(13(11)3)16(20)18-6-8-19-7-5-9-22-17(19)21/h10H,5-9H2,1-4H3,(H,18,20)
• InChIKey: NFDGOBRWKGMYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]benzamide
• IUPAC传统名: 2,3,5,6-tetramethyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]benzamide
• 别名: 2,3,5,6-tetramethyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]benzamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.82
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.8545122
• LogD (pH = 7.4): 2.8545125
• Log P: 2.8545125
• 摩尔折射率: 87.0082 cm^3
• 极化性: 32.45339 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
• Acid pKa: 15.757544
• 质子受体: 2