5-{[(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}-2-hydroxybenzoic acid

• ChemBase编号: 863636
• 分子式: C22H20N2O5
• 平均质量: 392.4046
• 单一同位素质量: 392.13722175
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1cnccc1)Cc1cc2c(OCO2)cc1)O
• Canonical SMILES: OC(=O)c1cc(ccc1O)CN(Cc1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C22H20N2O5/c25-19-5-3-15(8-18(19)22(26)27)11-24(13-17-2-1-7-23-10-17)12-16-4-6-20-21(9-16)29-14-28-20/h1-10,25H,11-14H2,(H,26,27)
• InChIKey: QGAKZMJVIAMVGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}-2-hydroxybenzoic acid
• IUPAC传统名: 5-{[(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}-2-hydroxybenzoic acid
• 别名: 5-{[(1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.289588
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0439491
• LogD (pH = 7.4): 0.8555768
• Log P: 1.0433015
• 摩尔折射率: 106.673 cm^3
• 极化性: 41.063614 Å^3
• 极化表面积: 92.12 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: 7
• 质子供体: 2
• Log P: 3.52
• LOG S: -3.19
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 7