2-(3,4-dimethylphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid

• ChemBase编号: 379559
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N(C(c1cc(c(cc1)C)C)C(=O)O)(CC1CCOCC1)C
• Canonical SMILES: CN(C(c1ccc(c(c1)C)C)C(=O)O)CC1CCOCC1
• InChI: InChI=1S/C17H25NO3/c1-12-4-5-15(10-13(12)2)16(17(19)20)18(3)11-14-6-8-21-9-7-14/h4-5,10,14,16H,6-9,11H2,1-3H3,(H,19,20)
• InChIKey: OGOGFHLWFRVHDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethylphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid
• IUPAC传统名: (3,4-dimethylphenyl)[methyl(oxan-4-ylmethyl)amino]acetic acid
• 别名: (3,4-dimethylphenyl)[methyl(tetrahydro-2H-pyran-4-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.7853211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32252127
• LogD (pH = 7.4): 0.32226923
• Log P: 0.32256
• 摩尔折射率: 83.8065 cm^3
• 极化性: 32.42492 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -6.12
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5