3-(azocan-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}propanamide

• ChemBase编号: 566178
• 分子式: C17H32N2O3
• 平均质量: 312.44758
• 单一同位素质量: 312.24129289
• SMILES: C(=O)(CCN1CCCCCCC1)NCC1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)CCN1CCCCCCC1
• InChI: InChI=1S/C17H32N2O3/c20-15-17(7-12-22-13-8-17)14-18-16(21)6-11-19-9-4-2-1-3-5-10-19/h20H,1-15H2,(H,18,21)
• InChIKey: JAJIDIVDLBGLJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}propanamide
• IUPAC传统名: 3-(azocan-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}propanamide
• 别名: 3-azocan-1-yl-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.022175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8890805
• LogD (pH = 7.4): -2.0733035
• Log P: 0.58041894
• 摩尔折射率: 88.3013 cm^3
• 极化性: 34.634075 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.51
• LOG S: -2.77
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6