{4-[(3,5-dichloropyridin-4-yl)methyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 583700
• 分子式: C12H16Cl2N2O2
• 平均质量: 291.17364
• 单一同位素质量: 290.05888312
• SMILES: c1(CN2CC(COCC2)CO)c(Cl)cncc1Cl
• Canonical SMILES: OCC1COCCN(C1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C12H16Cl2N2O2/c13-11-3-15-4-12(14)10(11)6-16-1-2-18-8-9(5-16)7-17/h3-4,9,17H,1-2,5-8H2
• InChIKey: WBCBAOMNWOOMHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3,5-dichloropyridin-4-yl)methyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[(3,5-dichloropyridin-4-yl)methyl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[(3,5-dichloropyridin-4-yl)methyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36088184
• LogD (pH = 7.4): 1.0294513
• Log P: 1.0502429
• 摩尔折射率: 71.9776 cm^3
• 极化性: 28.278856 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.78
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3