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

• ChemBase编号: 565183
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(c2ccc(cc2)O)cc1
• Canonical SMILES: Oc1ccc(cc1)c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H20N2O4/c25-17-8-5-15(6-9-17)19-10-7-16(13-24-19)22(26)23-12-11-18-14-27-20-3-1-2-4-21(20)28-18/h1-10,13,18,25H,11-12,14H2,(H,23,26)
• InChIKey: GWBDPYJBKKRRNK-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-(4-hydroxyphenyl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(4-hydroxyphenyl)pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(4-hydroxyphenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 9.529425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9921708
• LogD (pH = 7.4): 2.9907658
• Log P: 2.9939804
• 摩尔折射率: 104.2033 cm^3
• 极化性: 41.398876 Å^3
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.88
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 5