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

• ChemBase编号: 752796
• 分子式: C22H19FN2O3
• 平均质量: 378.3962632
• 单一同位素质量: 378.1379707
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(c2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H19FN2O3/c23-17-5-3-4-15(12-17)19-9-8-16(13-25-19)22(26)24-11-10-18-14-27-20-6-1-2-7-21(20)28-18/h1-9,12-13,18H,10-11,14H2,(H,24,26)
• InChIKey: XWNTXWZRPNNCKZ-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-fluorophenyl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(3-fluorophenyl)pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(3-fluorophenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.946672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4392114
• LogD (pH = 7.4): 3.4402344
• Log P: 3.4402475
• 摩尔折射率: 102.4388 cm^3
• 极化性: 40.448193 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.14
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5