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

• ChemBase编号: 821943
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NCc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1cccnc1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H22N4O3/c27-22(24-11-9-18-15-28-19-5-1-2-6-20(19)29-18)17-7-8-21(26-14-17)25-13-16-4-3-10-23-12-16/h1-8,10,12,14,18H,9,11,13,15H2,(H,24,27)(H,25,26)
• InChIKey: HBIKEAIQPAKBMY-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-[(pyridin-3-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(pyridin-3-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(3-pyridinylmethyl)amino]nicotinamide

理论计算性质

JChem

• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.632984
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6460901
• LogD (pH = 7.4): 1.8357385
• Log P: 1.8385063
• 摩尔折射率: 110.4212 cm^3
• 极化性: 41.527668 Å^3

Provided by Chembridge

• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 2.84
• LOG S: -5.74