1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-2-(3-methoxyphenoxy)ethan-1-one

• ChemBase编号: 553134
• 分子式: C20H22ClNO4
• 平均质量: 375.84598
• 单一同位素质量: 375.12373587
• SMILES: N1(C(=O)COc2cc(OC)ccc2)CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1CCOC(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H22ClNO4/c1-24-16-6-4-7-17(12-16)26-14-20(23)22-9-10-25-18(13-22)11-15-5-2-3-8-19(15)21/h2-8,12,18H,9-11,13-14H2,1H3
• InChIKey: ZJQOZHSORLZJGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-2-(3-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-2-(3-methoxyphenoxy)ethanone
• 别名: 2-(2-chlorobenzyl)-4-[(3-methoxyphenoxy)acetyl]morpholine

理论计算性质

JChem

• Acid pKa: 16.541334
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2347417
• LogD (pH = 7.4): 3.2347417
• Log P: 3.2347417
• 摩尔折射率: 99.6017 cm^3
• 极化性: 39.06248 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.96
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6