2-(azepan-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 317253
• 分子式: C16H30N2O3
• 平均质量: 298.421
• 单一同位素质量: 298.22564283
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)CN1CCCCCC1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)CN1CCCCCC1)C
• InChI: InChI=1S/C16H30N2O3/c1-17(13-16(14-19)6-10-21-11-7-16)15(20)12-18-8-4-2-3-5-9-18/h19H,2-14H2,1H3
• InChIKey: HSQCYZMYQPKXMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• 别名: 2-azepan-1-yl-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.062605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5299103
• LogD (pH = 7.4): -0.7558531
• Log P: 0.12251363
• 摩尔折射率: 83.8976 cm^3
• 极化性: 32.7955 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.56
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5