{4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 773585
• 分子式: C17H26ClNO4
• 平均质量: 343.84564
• 单一同位素质量: 343.155036
• SMILES: c1(c(c(cc(c1)Cl)OC)OCCC)CN1CC(COCC1)CO
• Canonical SMILES: CCCOc1c(CN2CCOCC(C2)CO)cc(cc1OC)Cl
• InChI: InChI=1S/C17H26ClNO4/c1-3-5-23-17-14(7-15(18)8-16(17)21-2)10-19-4-6-22-12-13(9-19)11-20/h7-8,13,20H,3-6,9-12H2,1-2H3
• InChIKey: DIHHXGYESFFNHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl}methanol
• 别名: [4-(5-chloro-3-methoxy-2-propoxybenzyl)-1,4-oxazepan-6-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.088093
• LogD (pH = 7.4): 2.162749
• Log P: 2.2278585
• 摩尔折射率: 91.5287 cm^3
• 极化性: 35.932926 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.46
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7