(2-methoxy-5-{4-[1-(morpholin-4-yl)ethyl]phenyl}phenyl)methanol

• ChemBase编号: 395588
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: N1(C(c2ccc(c3cc(c(cc3)OC)CO)cc2)C)CCOCC1
• Canonical SMILES: OCc1cc(ccc1OC)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C20H25NO3/c1-15(21-9-11-24-12-10-21)16-3-5-17(6-4-16)18-7-8-20(23-2)19(13-18)14-22/h3-8,13,15,22H,9-12,14H2,1-2H3
• InChIKey: BQPJYHCZEKLYTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxy-5-{4-[1-(morpholin-4-yl)ethyl]phenyl}phenyl)methanol
• IUPAC传统名: (2-methoxy-5-{4-[1-(morpholin-4-yl)ethyl]phenyl}phenyl)methanol
• 别名: [4-methoxy-4'-(1-morpholin-4-ylethyl)biphenyl-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.651129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77973115
• LogD (pH = 7.4): 2.4425082
• Log P: 2.8349216
• 摩尔折射率: 96.5093 cm^3
• 极化性: 38.812687 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.11
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5