2-(2-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 509005
• 分子式: C24H27NO4
• 平均质量: 393.47548
• 单一同位素质量: 393.19400835
• SMILES: N1(Cc2c(OCCO)cccc2)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: OCCOc1ccccc1CN1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C24H27NO4/c1-27-22-9-8-18-14-20(7-6-19(18)15-22)24-17-25(10-12-28-24)16-21-4-2-3-5-23(21)29-13-11-26/h2-9,14-15,24,26H,10-13,16-17H2,1H3
• InChIKey: VIJGWXHAKACVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}phenoxy)ethanol
• 别名: 2-(2-{[2-(6-methoxy-2-naphthyl)morpholin-4-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9553347
• LogD (pH = 7.4): 3.318968
• Log P: 3.4644146
• 摩尔折射率: 113.6269 cm^3
• 极化性: 45.63274 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.85
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7