N'-cycloheptyl-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}butanediamide

• ChemBase编号: 403456
• 分子式: C18H32N2O4
• 平均质量: 340.45768
• 单一同位素质量: 340.23620751
• SMILES: C(=O)(NC1CCCCCC1)CCC(=O)NCC1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C18H32N2O4/c21-14-18(9-11-24-12-10-18)13-19-16(22)7-8-17(23)20-15-5-3-1-2-4-6-15/h15,21H,1-14H2,(H,19,22)(H,20,23)
• InChIKey: AQPKBZZWNYNWNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cycloheptyl-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}butanediamide
• IUPAC传统名: N'-cycloheptyl-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}succinamide
• 别名: N-cycloheptyl-N'-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}succinamide

理论计算性质

JChem

• Acid pKa: 14.941887
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.19783953
• LogD (pH = 7.4): 0.19783966
• Log P: 0.19783968
• 摩尔折射率: 92.0563 cm^3
• 极化性: 36.185814 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.8
• LOG S: -2.37
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7