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

• ChemBase编号: 606649
• 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(c2cc(O)ccc2)cc1
• Canonical SMILES: Oc1cccc(c1)c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H20N2O4/c25-17-5-3-4-15(12-17)19-9-8-16(13-24-19)22(26)23-11-10-18-14-27-20-6-1-2-7-21(20)28-18/h1-9,12-13,18,25H,10-11,14H2,(H,23,26)
• InChIKey: MTNYFBITFJPCEK-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-(3-hydroxyphenyl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(3-hydroxyphenyl)pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(3-hydroxyphenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 9.61693
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9928305
• LogD (pH = 7.4): 2.991355
• Log P: 2.9939804
• 摩尔折射率: 104.2033 cm^3
• 极化性: 41.401913 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: 2.97
• LOG S: -3.9
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 5