2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid

• ChemBase编号: 780897
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: N(C(c1cc2c(OCCO2)cc1)C(=O)O)(Cc1ncccc1)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C(=O)O)Cc1ccccn1
• InChI: InChI=1S/C17H18N2O4/c1-19(11-13-4-2-3-7-18-13)16(17(20)21)12-5-6-14-15(10-12)23-9-8-22-14/h2-7,10,16H,8-9,11H2,1H3,(H,20,21)
• InChIKey: SOBADFPUDBHDNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid
• IUPAC传统名: 2,3-dihydro-1,4-benzodioxin-6-yl[methyl(pyridin-2-ylmethyl)amino]acetic acid
• 别名: 2,3-dihydro-1,4-benzodioxin-6-yl[methyl(pyridin-2-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.3041985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6258055
• LogD (pH = 7.4): -1.6191093
• Log P: -0.51291776
• 摩尔折射率: 83.3215 cm^3
• 极化性: 32.743023 Å^3
• 极化表面积: 71.89 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: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.07
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5