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

• ChemBase编号: 541307
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(cc1)c1ccncc1
• Canonical SMILES: O=C(c1ccc(nc1)c1ccncc1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H19N3O3/c25-21(16-5-6-18(24-13-16)15-7-10-22-11-8-15)23-12-9-17-14-26-19-3-1-2-4-20(19)27-17/h1-8,10-11,13,17H,9,12,14H2,(H,23,25)
• InChIKey: CFBWJJAGYWNNKR-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-(pyridin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(pyridin-4-yl)pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2,4'-bipyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.944122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0634422
• LogD (pH = 7.4): 2.0796616
• Log P: 2.0798733
• 摩尔折射率: 100.0655 cm^3
• 极化性: 39.902313 Å^3
• 极化表面积: 73.34 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: 2.33
• LOG S: -3.83
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5