3-hydroxy-5-[2-(morpholin-4-ylmethyl)phenyl]benzoic acid

• ChemBase编号: 831424
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: c1(c2c(CN3CCOCC3)cccc2)cc(C(=O)O)cc(c1)O
• Canonical SMILES: Oc1cc(cc(c1)c1ccccc1CN1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H19NO4/c20-16-10-14(9-15(11-16)18(21)22)17-4-2-1-3-13(17)12-19-5-7-23-8-6-19/h1-4,9-11,20H,5-8,12H2,(H,21,22)
• InChIKey: LSVSTZICSAFNRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-5-[2-(morpholin-4-ylmethyl)phenyl]benzoic acid
• IUPAC传统名: 3-hydroxy-5-[2-(morpholin-4-ylmethyl)phenyl]benzoic acid
• 别名: 5-hydroxy-2'-(morpholin-4-ylmethyl)biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.596012
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.008737444
• LogD (pH = 7.4): -0.23103686
• Log P: 0.002308378
• 摩尔折射率: 88.0485 cm^3
• 极化性: 34.894184 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -2.95
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4