2-(2,3-dimethoxy-5-methylphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid

• ChemBase编号: 856085
• 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(c(cc(c1)C)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1C(N(CC1CCOCC1)C)C(=O)O)C
• InChI: InChI=1S/C18H27NO5/c1-12-9-14(17(23-4)15(10-12)22-3)16(18(20)21)19(2)11-13-5-7-24-8-6-13/h9-10,13,16H,5-8,11H2,1-4H3,(H,20,21)
• InChIKey: VWOIAKFJZWSAGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxy-5-methylphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid
• IUPAC传统名: (2,3-dimethoxy-5-methylphenyl)[methyl(oxan-4-ylmethyl)amino]acetic acid
• 别名: (2,3-dimethoxy-5-methylphenyl)[methyl(tetrahydro-2H-pyran-4-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.3310217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5057193
• LogD (pH = 7.4): -0.5086943
• Log P: -0.5057459
• 摩尔折射率: 91.6917 cm^3
• 极化性: 35.721024 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: 2.46
• LOG S: -5.83
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7