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

• ChemBase编号: 733372
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: c1(c(ccc(c1)OC)c1ccc(C(N2CCOCC2)C)cc1)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)O)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C20H23NO4/c1-14(21-9-11-25-12-10-21)15-3-5-16(6-4-15)18-8-7-17(24-2)13-19(18)20(22)23/h3-8,13-14H,9-12H2,1-2H3,(H,22,23)
• InChIKey: HJVITHWSLMIRMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3954918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5399364
• LogD (pH = 7.4): 0.36265802
• Log P: 0.53602713
• 摩尔折射率: 96.9496 cm^3
• 极化性: 38.654644 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.68
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5