2-[methyl(oxan-4-ylmethyl)amino]-2-(4-methylphenyl)acetic acid

• ChemBase编号: 451237
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: N(C(C(=O)O)c1ccc(cc1)C)(CC1CCOCC1)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)O)CC1CCOCC1
• InChI: InChI=1S/C16H23NO3/c1-12-3-5-14(6-4-12)15(16(18)19)17(2)11-13-7-9-20-10-8-13/h3-6,13,15H,7-11H2,1-2H3,(H,18,19)
• InChIKey: IMNFHPFUPDHLPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.7221867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19090378
• LogD (pH = 7.4): -0.19119652
• Log P: -0.19087236
• 摩尔折射率: 78.7653 cm^3
• 极化性: 30.661245 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: 2.73
• LOG S: -5.62
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5