3-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-2-methylphenol

• ChemBase编号: 838400
• 分子式: C18H17Cl2NO3
• 平均质量: 366.23848
• 单一同位素质量: 365.05854877
• SMILES: C(=O)(N1CC(c2cc(c(cc2)Cl)Cl)OCC1)c1c(c(O)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C18H17Cl2NO3/c1-11-13(3-2-4-16(11)22)18(23)21-7-8-24-17(10-21)12-5-6-14(19)15(20)9-12/h2-6,9,17,22H,7-8,10H2,1H3
• InChIKey: AEQALQWDHCYGFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-2-methylphenol
• IUPAC传统名: 3-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-2-methylphenol
• 别名: 3-{[2-(3,4-dichlorophenyl)morpholin-4-yl]carbonyl}-2-methylphenol

理论计算性质

JChem

• 摩尔折射率: 94.9188 cm^3
• 极化性: 36.263485 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.276597
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2548513
• LogD (pH = 7.4): 4.249226
• Log P: 4.2549233

Provided by Chembridge

• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.96