N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide

• ChemBase编号: 783546
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NC(CO)(CO)C)cc1
• Canonical SMILES: OCC(Nc1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2)(CO)C
• InChI: InChI=1S/C20H25N3O5/c1-20(12-24,13-25)23-18-7-6-14(10-22-18)19(26)21-9-8-15-11-27-16-4-2-3-5-17(16)28-15/h2-7,10,15,24-25H,8-9,11-13H2,1H3,(H,21,26)(H,22,23)
• InChIKey: ILCKLAWMSQKXPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-{[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.193901
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.1855553
• LogD (pH = 7.4): 0.29031792
• Log P: 0.29184532
• 摩尔折射率: 104.8585 cm^3
• 极化性: 39.64448 Å^3
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: 1.93
• LOG S: -3.67
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 8