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

• ChemBase编号: 385572
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NC(C)C)cc1
• Canonical SMILES: CC(Nc1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C19H23N3O3/c1-13(2)22-18-8-7-14(11-21-18)19(23)20-10-9-15-12-24-16-5-3-4-6-17(16)25-15/h3-8,11,13,15H,9-10,12H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: GUYJIKSTZZFZNZ-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-[(propan-2-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(isopropylamino)pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(isopropylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.636689
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.980522
• LogD (pH = 7.4): 2.103256
• Log P: 2.1050887
• 摩尔折射率: 97.1329 cm^3
• 极化性: 36.519554 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: 3.57
• LOG S: -4.74
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6