2-[3-(methoxymethyl)phenyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetic acid

• ChemBase编号: 549878
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: N(C(c1cc(COC)ccc1)C(=O)O)(Cc1cnccc1)C
• Canonical SMILES: COCc1cccc(c1)C(N(Cc1cccnc1)C)C(=O)O
• InChI: InChI=1S/C17H20N2O3/c1-19(11-14-6-4-8-18-10-14)16(17(20)21)15-7-3-5-13(9-15)12-22-2/h3-10,16H,11-12H2,1-2H3,(H,20,21)
• InChIKey: MYBUYNNISRYFTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(methoxymethyl)phenyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetic acid
• IUPAC传统名: [3-(methoxymethyl)phenyl][methyl(pyridin-3-ylmethyl)amino]acetic acid
• 别名: [3-(methoxymethyl)phenyl][methyl(pyridin-3-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2182449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7426831
• LogD (pH = 7.4): -0.7614892
• Log P: -0.74088156
• 摩尔折射率: 84.4534 cm^3
• 极化性: 32.78668 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.04
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7