2-(4-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 365790
• 分子式: C19H22ClNO3
• 平均质量: 347.83588
• 单一同位素质量: 347.12882125
• SMILES: N1(CC(c2ccc(cc2)Cl)OCC1)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClNO3/c20-17-5-3-16(4-6-17)19-14-21(9-11-24-19)13-15-1-7-18(8-2-15)23-12-10-22/h1-8,19,22H,9-14H2
• InChIKey: BFAOBACWOVAIKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}phenoxy)ethanol
• 别名: 2-(4-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7612807
• LogD (pH = 7.4): 3.1009266
• Log P: 3.2366538
• 摩尔折射率: 95.5183 cm^3
• 极化性: 37.45156 Å^3
• 极化表面积: 41.93 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: 1
• Log P: 2.71
• LOG S: -3.04
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6