6-({[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 600420
• 分子式: C16H24N2O5
• 平均质量: 324.37216
• 单一同位素质量: 324.16852188
• SMILES: c1c2c(cc(c1OC)CNCC1(O)CNCCOC1)OCCO2
• Canonical SMILES: COc1cc2OCCOc2cc1CNCC1(O)CNCCOC1
• InChI: InChI=1S/C16H24N2O5/c1-20-13-7-15-14(22-4-5-23-15)6-12(13)8-18-10-16(19)9-17-2-3-21-11-16/h6-7,17-19H,2-5,8-11H2,1H3
• InChIKey: VHMBTGUIKITKSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-({[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol
• 别名: 6-({[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.301099
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.917757
• LogD (pH = 7.4): -2.3888562
• Log P: -0.4024142
• 摩尔折射率: 84.3776 cm^3
• 极化性: 33.71117 Å^3
• 极化表面积: 81.21 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: 7
• 质子供体: 3
• Log P: -0.09
• LOG S: -0.28
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 5