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

• ChemBase编号: 319567
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NCCO)cc1
• Canonical SMILES: OCCNc1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H21N3O4/c22-10-9-19-17-6-5-13(11-21-17)18(23)20-8-7-14-12-24-15-3-1-2-4-16(15)25-14/h1-6,11,14,22H,7-10,12H2,(H,19,21)(H,20,23)
• InChIKey: DUOQZACUHUFQKY-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)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(2-hydroxyethyl)amino]pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(2-hydroxyethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.590822
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5155902
• LogD (pH = 7.4): 0.63974637
• Log P: 0.6416036
• 摩尔折射率: 94.2578 cm^3
• 极化性: 35.325417 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: 1.92
• LOG S: -3.34
• 极化表面积: 92.71 Å^2
• 可自由旋转的化学键: 7