1-{2-hydroxy-5-[2-(morpholin-4-ylmethyl)phenyl]phenyl}ethan-1-one

• ChemBase编号: 327430
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: c1(cc(c2c(CN3CCOCC3)cccc2)ccc1O)C(=O)C
• Canonical SMILES: CC(=O)c1cc(ccc1O)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C19H21NO3/c1-14(21)18-12-15(6-7-19(18)22)17-5-3-2-4-16(17)13-20-8-10-23-11-9-20/h2-7,12,22H,8-11,13H2,1H3
• InChIKey: CIJFULRFEVUSDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-5-[2-(morpholin-4-ylmethyl)phenyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{2-hydroxy-5-[2-(morpholin-4-ylmethyl)phenyl]phenyl}ethanone
• 别名: 1-[4-hydroxy-2'-(morpholin-4-ylmethyl)biphenyl-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 9.01513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1119192
• LogD (pH = 7.4): 3.172531
• Log P: 3.2474496
• 摩尔折射率: 91.1951 cm^3
• 极化性: 36.33046 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: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -2.66
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4