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

• ChemBase编号: 529118
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(c2cc3c(OCCO3)cc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1ccc2c(c1)OCCO2)NCCCc1ccccn1
• InChI: InChI=1S/C22H21N3O3/c26-22(24-11-3-5-18-4-1-2-10-23-18)17-6-8-19(25-15-17)16-7-9-20-21(14-16)28-13-12-27-20/h1-2,4,6-10,14-15H,3,5,11-13H2,(H,24,26)
• InChIKey: RCQVKRPJDJTXCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.974111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4412434
• LogD (pH = 7.4): 2.489394
• Log P: 2.4900446
• 摩尔折射率: 104.9857 cm^3
• 极化性: 41.739513 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.63
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6