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

• ChemBase编号: 754230
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NC(CO)(C)C)cc1
• Canonical SMILES: OCC(Nc1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2)(C)C
• InChI: InChI=1S/C20H25N3O4/c1-20(2,13-24)23-18-8-7-14(11-22-18)19(25)21-10-9-15-12-26-16-5-3-4-6-17(16)27-15/h3-8,11,15,24H,9-10,12-13H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: HKVCBLTTXZHJSV-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-hydroxy-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-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(2-hydroxy-1,1-dimethylethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.396043
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2267956
• LogD (pH = 7.4): 1.3371347
• Log P: 1.3387552
• 摩尔折射率: 103.3148 cm^3
• 极化性: 38.995853 Å^3
• 极化表面积: 92.71 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: 5
• 质子供体: 3
• Log P: 2.62
• LOG S: -4.15
• 极化表面积: 92.71 Å^2
• 可自由旋转的化学键: 7