3,5-dimethoxy-2-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)benzoic acid

• ChemBase编号: 788773
• 分子式: C17H21NO5
• 平均质量: 319.35234
• 单一同位素质量: 319.14197278
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN(Cc1oc(cc1)C)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C17H21NO5/c1-11-5-6-12(23-11)9-18(2)10-15-14(17(19)20)7-13(21-3)8-16(15)22-4/h5-8H,9-10H2,1-4H3,(H,19,20)
• InChIKey: MWEFLXVGKBBVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)benzoic acid
• 别名: 3,5-dimethoxy-2-({methyl[(5-methyl-2-furyl)methyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 2.8724844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47630107
• LogD (pH = 7.4): -0.704593
• Log P: -0.47511914
• 摩尔折射率: 86.9365 cm^3
• 极化性: 32.987213 Å^3
• 极化表面积: 72.14 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: 3.28
• LOG S: -4.33
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 7