5-[2-(4-chlorophenyl)morpholine-4-carbonyl]-2-methylphenol

• ChemBase编号: 626243
• 分子式: C18H18ClNO3
• 平均质量: 331.79342
• 单一同位素质量: 331.09752112
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C18H18ClNO3/c1-12-2-3-14(10-16(12)21)18(22)20-8-9-23-17(11-20)13-4-6-15(19)7-5-13/h2-7,10,17,21H,8-9,11H2,1H3
• InChIKey: FYXITYUZLZJGPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-chlorophenyl)morpholine-4-carbonyl]-2-methylphenol
• IUPAC传统名: 5-[2-(4-chlorophenyl)morpholine-4-carbonyl]-2-methylphenol
• 别名: 5-{[2-(4-chlorophenyl)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): 3.650792
• LogD (pH = 7.4): 3.644045
• Log P: 3.6508787
• 摩尔折射率: 90.114 cm^3
• 极化性: 34.325634 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: 2.66
• LOG S: -3.31
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2