2,6-dihydroxy-N-{3-[(5-methylpyridin-2-yl)amino]propyl}benzamide

• ChemBase编号: 323364
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(C(=O)NCCCNc2ncc(cc2)C)c(O)cccc1O
• Canonical SMILES: Cc1ccc(nc1)NCCCNC(=O)c1c(O)cccc1O
• InChI: InChI=1S/C16H19N3O3/c1-11-6-7-14(19-10-11)17-8-3-9-18-16(22)15-12(20)4-2-5-13(15)21/h2,4-7,10,20-21H,3,8-9H2,1H3,(H,17,19)(H,18,22)
• InChIKey: TXQWSYKRSKDTTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-{3-[(5-methylpyridin-2-yl)amino]propyl}benzamide
• IUPAC传统名: 2,6-dihydroxy-N-{3-[(5-methylpyridin-2-yl)amino]propyl}benzamide
• 别名: 2,6-dihydroxy-N-{3-[(5-methylpyridin-2-yl)amino]propyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.080025
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.7445877
• LogD (pH = 7.4): 2.7287443
• Log P: 2.636262
• 摩尔折射率: 86.3409 cm^3
• 极化性: 31.51416 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 3.2
• LOG S: -3.55
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6