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

• ChemBase编号: 428759
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(N(CCO)C)cc1
• Canonical SMILES: OCCN(c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C19H23N3O4/c1-22(10-11-23)18-7-6-14(12-21-18)19(24)20-9-8-15-13-25-16-4-2-3-5-17(16)26-15/h2-7,12,15,23H,8-11,13H2,1H3,(H,20,24)
• InChIKey: KWRZCZHNXUIIMA-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-[(2-hydroxyethyl)(methyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(2-hydroxyethyl)(methyl)amino]pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(2-hydroxyethyl)(methyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.571347
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1850604
• LogD (pH = 7.4): 1.2755741
• Log P: 1.2768693
• 摩尔折射率: 98.4926 cm^3
• 极化性: 37.15971 Å^3
• 极化表面积: 83.92 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: 2
• Log P: 2.15
• LOG S: -3.64
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 7