4-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-2,6-dimethoxyphenol

• ChemBase编号: 846316
• 分子式: C19H21Cl2NO4
• 平均质量: 398.28034
• 单一同位素质量: 397.08476352
• SMILES: c1(c(cc(cc1OC)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1)OC)O
• Canonical SMILES: COc1cc(CN2CCOC(C2)c2ccc(c(c2)Cl)Cl)cc(c1O)OC
• InChI: InChI=1S/C19H21Cl2NO4/c1-24-16-7-12(8-17(25-2)19(16)23)10-22-5-6-26-18(11-22)13-3-4-14(20)15(21)9-13/h3-4,7-9,18,23H,5-6,10-11H2,1-2H3
• InChIKey: BPFWVVATSBVYLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-2,6-dimethoxyphenol
• IUPAC传统名: 4-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-2,6-dimethoxyphenol
• 别名: 4-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.322311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6467822
• LogD (pH = 7.4): 4.055511
• Log P: 4.069564
• 摩尔折射率: 102.4749 cm^3
• 极化性: 40.060883 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.48
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5