3,5-dimethoxy-2-{[methyl(oxan-4-ylmethyl)amino]methyl}benzoic acid

• ChemBase编号: 351661
• 分子式: C17H25NO5
• 平均质量: 323.3841
• 单一同位素质量: 323.17327291
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN(CC1CCOCC1)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN(CC1CCOCC1)C
• InChI: InChI=1S/C17H25NO5/c1-18(10-12-4-6-23-7-5-12)11-15-14(17(19)20)8-13(21-2)9-16(15)22-3/h8-9,12H,4-7,10-11H2,1-3H3,(H,19,20)
• InChIKey: REILOFXYGXMJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-{[methyl(oxan-4-ylmethyl)amino]methyl}benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-{[methyl(oxan-4-ylmethyl)amino]methyl}benzoic acid
• 别名: 3,5-dimethoxy-2-{[methyl(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.8445928
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0526154
• LogD (pH = 7.4): -1.0605334
• Log P: -1.0523142
• 摩尔折射率: 88.0768 cm^3
• 极化性: 33.933197 Å^3
• 极化表面积: 68.23 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: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.45
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7