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

• ChemBase编号: 661048
• 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(c2ccc(cc2)F)cc1
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H19FN2O3/c23-17-8-5-15(6-9-17)19-10-7-16(13-25-19)22(26)24-12-11-18-14-27-20-3-1-2-4-21(20)28-18/h1-10,13,18H,11-12,14H2,(H,24,26)
• InChIKey: HOVYBKWRDMPNRN-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-fluorophenyl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(4-fluorophenyl)pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(4-fluorophenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.980224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4387019
• LogD (pH = 7.4): 3.440228
• Log P: 3.4402475
• 摩尔折射率: 102.4388 cm^3
• 极化性: 40.445484 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: 3.65
• LOG S: -5.08
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5