4-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-2-methylphenol

• ChemBase编号: 603813
• 分子式: C18H20ClNO2
• 平均质量: 317.8099
• 单一同位素质量: 317.11825657
• SMILES: N1(CC(c2ccc(cc2)Cl)OCC1)Cc1cc(c(cc1)O)C
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C18H20ClNO2/c1-13-10-14(2-7-17(13)21)11-20-8-9-22-18(12-20)15-3-5-16(19)6-4-15/h2-7,10,18,21H,8-9,11-12H2,1H3
• InChIKey: IUCJVPSVMMXRBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-2-methylphenol
• IUPAC传统名: 4-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-2-methylphenol
• 别名: 4-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.850463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7067642
• LogD (pH = 7.4): 4.1224422
• Log P: 4.294283
• 摩尔折射率: 89.7849 cm^3
• 极化性: 34.840164 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -2.91
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3