3,5-dimethoxy-2-({methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)benzoic acid

• ChemBase编号: 445360
• 分子式: C16H20N2O5
• 平均质量: 320.3404
• 单一同位素质量: 320.13722175
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN(Cc1noc(c1)C)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN(Cc1noc(c1)C)C
• InChI: InChI=1S/C16H20N2O5/c1-10-5-11(17-23-10)8-18(2)9-14-13(16(19)20)6-12(21-3)7-15(14)22-4/h5-7H,8-9H2,1-4H3,(H,19,20)
• InChIKey: HDVYJTPQTFCQDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-({methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-({methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)benzoic acid
• 别名: 3,5-dimethoxy-2-({methyl[(5-methylisoxazol-3-yl)methyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 2.884908
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.94012004
• LogD (pH = 7.4): -1.7024834
• Log P: -0.89531666
• 摩尔折射率: 85.4654 cm^3
• 极化性: 32.136784 Å^3
• 极化表面积: 85.03 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: 7
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.23
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 7