2-methoxy-5-({methyl[2-(oxan-4-yl)ethyl]amino}methyl)benzoic acid

• ChemBase编号: 441100
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: c1(C(=O)O)c(ccc(c1)CN(CCC1CCOCC1)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN(CCC1CCOCC1)C
• InChI: InChI=1S/C17H25NO4/c1-18(8-5-13-6-9-22-10-7-13)12-14-3-4-16(21-2)15(11-14)17(19)20/h3-4,11,13H,5-10,12H2,1-2H3,(H,19,20)
• InChIKey: RJOFTYAIPYLDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({methyl[2-(oxan-4-yl)ethyl]amino}methyl)benzoic acid
• IUPAC传统名: 2-methoxy-5-({methyl[2-(oxan-4-yl)ethyl]amino}methyl)benzoic acid
• 别名: 2-methoxy-5-({methyl[2-(tetrahydro-2H-pyran-4-yl)ethyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2755513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5296287
• LogD (pH = 7.4): -0.53132343
• Log P: -0.5282701
• 摩尔折射率: 86.2916 cm^3
• 极化性: 33.23757 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.05
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7