6-({[(4-phenyloxan-4-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 596307
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C1(O)(CNCCOC1)CNCC1(c2ccccc2)CCOCC1
• Canonical SMILES: OC1(CNCC2(CCOCC2)c2ccccc2)CNCCOC1
• InChI: InChI=1S/C18H28N2O3/c21-18(13-19-8-11-23-15-18)14-20-12-17(6-9-22-10-7-17)16-4-2-1-3-5-16/h1-5,19-21H,6-15H2
• InChIKey: VESYVVXVMPCAKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[(4-phenyloxan-4-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-({[(4-phenyloxan-4-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol
• 别名: 6-({[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.304431
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.8023105
• LogD (pH = 7.4): -2.4049127
• Log P: 0.4512431
• 摩尔折射率: 90.131 cm^3
• 极化性: 35.946205 Å^3
• 极化表面积: 62.75 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: 5
• 质子供体: 3
• Log P: 0.57
• LOG S: -0.79
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 5