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

• ChemBase编号: 728018
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(c2ncc(C(=O)NCCC3Oc4c(OC3)cccc4)cc2)OCCCC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCCO1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H23N3O4/c24-20(15-7-8-19(22-13-15)23-11-3-4-12-26-23)21-10-9-16-14-25-17-5-1-2-6-18(17)27-16/h1-2,5-8,13,16H,3-4,9-12,14H2,(H,21,24)
• InChIKey: OBSGTUAHLPUKMX-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-(1,2-oxazinan-2-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1,2-oxazinan-2-yl)pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1,2-oxazinan-2-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.33431
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.373331
• LogD (pH = 7.4): 2.3745232
• Log P: 2.3745384
• 摩尔折射率: 110.5875 cm^3
• 极化性: 38.339764 Å^3
• 极化表面积: 72.92 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: 1
• Log P: 2.93
• LOG S: -5.2
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 5