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

• ChemBase编号: 487705
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CC1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H21N3O3/c23-19(13-5-8-18(21-11-13)22-14-6-7-14)20-10-9-15-12-24-16-3-1-2-4-17(16)25-15/h1-5,8,11,14-15H,6-7,9-10,12H2,(H,20,23)(H,21,22)
• InChIKey: XCKRSFOROIYGLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.635635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6740438
• LogD (pH = 7.4): 1.7954605
• Log P: 1.7972702
• 摩尔折射率: 95.1767 cm^3
• 极化性: 35.796326 Å^3
• 极化表面积: 72.48 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: 4
• 质子供体: 2
• Log P: 3.24
• LOG S: -5.23
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6