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

• ChemBase编号: 387806
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NC2CCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCC1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H23N3O3/c24-20(14-8-9-19(22-12-14)23-15-4-3-5-15)21-11-10-16-13-25-17-6-1-2-7-18(17)26-16/h1-2,6-9,12,15-16H,3-5,10-11,13H2,(H,21,24)(H,22,23)
• InChIKey: QJALIYMLWHQUSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.635639
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.118608
• LogD (pH = 7.4): 2.240029
• Log P: 2.241839
• 摩尔折射率: 99.7777 cm^3
• 极化性: 37.634224 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: 3.63
• LOG S: -4.88
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6