5-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-2-methylphenol

• ChemBase编号: 771494
• 分子式: C18H17Cl2NO3
• 平均质量: 366.23848
• 单一同位素质量: 365.05854877
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C18H17Cl2NO3/c1-11-2-3-13(9-16(11)22)18(23)21-6-7-24-17(10-21)12-4-5-14(19)15(20)8-12/h2-5,8-9,17,22H,6-7,10H2,1H3
• InChIKey: DNGVSGPVILJQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-2-methylphenol
• IUPAC传统名: 5-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-2-methylphenol
• 别名: 5-{[2-(3,4-dichlorophenyl)morpholin-4-yl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.19702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2548366
• LogD (pH = 7.4): 4.24809
• Log P: 4.2549233
• 摩尔折射率: 94.9188 cm^3
• 极化性: 36.26258 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

Provided by Chembridge

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