5-({2-[(2-chlorophenyl)methyl]morpholin-4-yl}methyl)-2-hydroxybenzoic acid

• ChemBase编号: 857055
• 分子式: C19H20ClNO4
• 平均质量: 361.8194
• 单一同位素质量: 361.10808581
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC(Cc2c(Cl)cccc2)OCC1)O
• Canonical SMILES: Clc1ccccc1CC1OCCN(C1)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C19H20ClNO4/c20-17-4-2-1-3-14(17)10-15-12-21(7-8-25-15)11-13-5-6-18(22)16(9-13)19(23)24/h1-6,9,15,22H,7-8,10-12H2,(H,23,24)
• InChIKey: OPKILNOGNUQKPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[(2-chlorophenyl)methyl]morpholin-4-yl}methyl)-2-hydroxybenzoic acid
• IUPAC传统名: 5-({2-[(2-chlorophenyl)methyl]morpholin-4-yl}methyl)-2-hydroxybenzoic acid
• 别名: 5-{[2-(2-chlorobenzyl)-4-morpholinyl]methyl}-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.3237739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6512352
• LogD (pH = 7.4): 1.0148726
• Log P: 1.6947355
• 摩尔折射率: 96.7549 cm^3
• 极化性: 37.197746 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 3.74
• LOG S: -4.45
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5