2-{[(2,2-dimethyloxan-4-yl)(methyl)amino]methyl}-3,5-dimethoxybenzoic acid

• ChemBase编号: 827082
• 分子式: C18H27NO5
• 平均质量: 337.41068
• 单一同位素质量: 337.18892297
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN(C1CC(OCC1)(C)C)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN(C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C18H27NO5/c1-18(2)10-12(6-7-24-18)19(3)11-15-14(17(20)21)8-13(22-4)9-16(15)23-5/h8-9,12H,6-7,10-11H2,1-5H3,(H,20,21)
• InChIKey: HPFILXWMMYGNIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2,2-dimethyloxan-4-yl)(methyl)amino]methyl}-3,5-dimethoxybenzoic acid
• IUPAC传统名: 2-{[(2,2-dimethyloxan-4-yl)(methyl)amino]methyl}-3,5-dimethoxybenzoic acid
• 别名: 2-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(methyl)amino]methyl}-3,5-dimethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.854107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.81602794
• LogD (pH = 7.4): -0.82517695
• Log P: -0.8157501
• 摩尔折射率: 92.3158 cm^3
• 极化性: 35.76867 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.21
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6