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

• ChemBase编号: 614816
• 分子式: C15H22ClNO3
• 平均质量: 299.79308
• 单一同位素质量: 299.12882125
• SMILES: N1(CC(COCC1)CO)Cc1cc(c(cc1)OCC)Cl
• Canonical SMILES: CCOc1ccc(cc1Cl)CN1CCOCC(C1)CO
• InChI: InChI=1S/C15H22ClNO3/c1-2-20-15-4-3-12(7-14(15)16)8-17-5-6-19-11-13(9-17)10-18/h3-4,7,13,18H,2,5-6,8-11H2,1H3
• InChIKey: SHUJKTHMAKXZMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-chloro-4-ethoxyphenyl)methyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[(3-chloro-4-ethoxyphenyl)methyl]-1,4-oxazepan-6-yl}methanol
• 别名: [4-(3-chloro-4-ethoxybenzyl)-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): 0.2794022
• LogD (pH = 7.4): 1.6940509
• Log P: 1.8630073
• 摩尔折射率: 80.5415 cm^3
• 极化性: 31.582237 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.51
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5