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

• ChemBase编号: 674884
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: C(=O)(c1cc(CN(C2CC(OCC2)(C)C)C)ccc1)O
• Canonical SMILES: CN(C1CCOC(C1)(C)C)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H23NO3/c1-16(2)10-14(7-8-20-16)17(3)11-12-5-4-6-13(9-12)15(18)19/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,18,19)
• InChIKey: HRRZZEAISHXAEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6346254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5046663
• LogD (pH = 7.4): -0.5017808
• Log P: -0.5006982
• 摩尔折射率: 79.3894 cm^3
• 极化性: 30.709944 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.66
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4