2,3,5,6-tetramethyl-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 533673
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCCN1CCOCC1
• InChI: InChI=1S/C17H26N2O2/c1-12-11-13(2)15(4)16(14(12)3)17(20)18-5-6-19-7-9-21-10-8-19/h11H,5-10H2,1-4H3,(H,18,20)
• InChIKey: OWFWYFQICBXWSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 2,3,5,6-tetramethyl-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 2,3,5,6-tetramethyl-N-(2-morpholin-4-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.757783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2042432
• LogD (pH = 7.4): 2.8801382
• Log P: 2.9013917
• 摩尔折射率: 87.2915 cm^3
• 极化性: 32.755898 Å^3
• 极化表面积: 41.57 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: 2.52
• LOG S: -3.47
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4