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

• ChemBase编号: 730687
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(n2c(nc1)cccc2)CN(C(c1cc2c(OCCO2)cc1)C(=O)O)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C(=O)O)Cc1cnc2n1cccc2
• InChI: InChI=1S/C19H19N3O4/c1-21(12-14-11-20-17-4-2-3-7-22(14)17)18(19(23)24)13-5-6-15-16(10-13)26-9-8-25-15/h2-7,10-11,18H,8-9,12H2,1H3,(H,23,24)
• InChIKey: JNCFTXVGLYHLDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9545805
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4571363
• LogD (pH = 7.4): -1.1351045
• Log P: -1.1155514
• 摩尔折射率: 95.7565 cm^3
• 极化性: 36.60331 Å^3
• 极化表面积: 76.3 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: 2.75
• LOG S: -6.19
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5