2-hydroxy-5-{[2-(2-phenylethyl)morpholin-4-yl]methyl}benzoic acid

• ChemBase编号: 670592
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC(OCC1)CCc1ccccc1)O
• Canonical SMILES: OC(=O)c1cc(ccc1O)CN1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C20H23NO4/c22-19-9-7-16(12-18(19)20(23)24)13-21-10-11-25-17(14-21)8-6-15-4-2-1-3-5-15/h1-5,7,9,12,17,22H,6,8,10-11,13-14H2,(H,23,24)
• InChIKey: GFSBZRDKMIIZEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-{[2-(2-phenylethyl)morpholin-4-yl]methyl}benzoic acid
• IUPAC传统名: 2-hydroxy-5-{[2-(2-phenylethyl)morpholin-4-yl]methyl}benzoic acid
• 别名: 2-hydroxy-5-{[2-(2-phenylethyl)-4-morpholinyl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.2764344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.488008
• LogD (pH = 7.4): 1.0622082
• Log P: 1.4968746
• 摩尔折射率: 96.5511 cm^3
• 极化性: 37.152515 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.17
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6