1-[2-(4-chlorophenyl)morpholin-4-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 789161
• 分子式: C19H20ClNO3
• 平均质量: 345.82
• 单一同位素质量: 345.11317119
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClNO3/c20-17-7-5-16(6-8-17)18-12-21(9-10-24-18)19(23)11-14-1-3-15(13-22)4-2-14/h1-8,18,22H,9-13H2
• InChIKey: MYLNWICRPPHFPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)morpholin-4-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)morpholin-4-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: (4-{2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6538382
• LogD (pH = 7.4): 2.6538382
• Log P: 2.6538382
• 摩尔折射率: 93.9592 cm^3
• 极化性: 36.45942 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.16
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4