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

• ChemBase编号: 603156
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NC2Cc3c(OC2)cccc3)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1COc2c(C1)cccc2)NCCCc1ccccn1
• InChI: InChI=1S/C23H24N4O2/c28-23(25-13-5-8-19-7-3-4-12-24-19)18-10-11-22(26-15-18)27-20-14-17-6-1-2-9-21(17)29-16-20/h1-4,6-7,9-12,15,20H,5,8,13-14,16H2,(H,25,28)(H,26,27)
• InChIKey: RMBJZRLUFRIDIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.63161
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5904355
• LogD (pH = 7.4): 2.7524407
• Log P: 2.7547772
• 摩尔折射率: 113.3034 cm^3
• 极化性: 42.610027 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.73
• LOG S: -3.92
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7