2-(2,6-dimethoxy-4-methylphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid

• ChemBase编号: 315677
• 分子式: C18H27NO5
• 平均质量: 337.41068
• 单一同位素质量: 337.18892297
• SMILES: c1(C(N(CC2CCOCC2)C)C(=O)O)c(cc(cc1OC)C)OC
• Canonical SMILES: COc1cc(C)cc(c1C(C(=O)O)N(CC1CCOCC1)C)OC
• InChI: InChI=1S/C18H27NO5/c1-12-9-14(22-3)16(15(10-12)23-4)17(18(20)21)19(2)11-13-5-7-24-8-6-13/h9-10,13,17H,5-8,11H2,1-4H3,(H,20,21)
• InChIKey: WVKFAJALOWNVDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxy-4-methylphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid
• IUPAC传统名: (2,6-dimethoxy-4-methylphenyl)[methyl(oxan-4-ylmethyl)amino]acetic acid
• 别名: (2,6-dimethoxy-4-methylphenyl)[methyl(tetrahydro-2H-pyran-4-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.3409467
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.50444055
• LogD (pH = 7.4): -0.5128209
• Log P: -0.5044204
• 摩尔折射率: 91.6917 cm^3
• 极化性: 35.720444 Å^3
• 极化表面积: 68.23 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: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.81
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7