2-chloro-4-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)phenol

• ChemBase编号: 498856
• 分子式: C15H23ClN2O2
• 平均质量: 298.80832
• 单一同位素质量: 298.14480567
• SMILES: N1(CC(CN(C)C)COCC1)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: CN(CC1COCCN(C1)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C15H23ClN2O2/c1-17(2)8-13-10-18(5-6-20-11-13)9-12-3-4-15(19)14(16)7-12/h3-4,7,13,19H,5-6,8-11H2,1-2H3
• InChIKey: WUMHXRNTVNYFGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)phenol
• IUPAC传统名: 2-chloro-4-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)phenol
• 别名: 2-chloro-4-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 7.921219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7189842
• LogD (pH = 7.4): 0.22357924
• Log P: 0.75422364
• 摩尔折射率: 83.0374 cm^3
• 极化性: 32.40353 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -1.59
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4