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

• ChemBase编号: 792674
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NCC(=O)N)cc1
• Canonical SMILES: NC(=O)CNc1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H20N4O4/c19-16(23)10-22-17-6-5-12(9-21-17)18(24)20-8-7-13-11-25-14-3-1-2-4-15(14)26-13/h1-6,9,13H,7-8,10-11H2,(H2,19,23)(H,20,24)(H,21,22)
• InChIKey: KFKPOYVEESYOPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(carbamoylmethyl)amino]-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(carbamoylmethyl)amino]-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-[(2-amino-2-oxoethyl)amino]-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.50039
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.10724032
• LogD (pH = 7.4): 0.001158299
• Log P: 0.002746308
• 摩尔折射率: 95.8723 cm^3
• 极化性: 35.935574 Å^3
• 极化表面积: 115.57 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: 5
• 质子供体: 3
• Log P: 1.66
• LOG S: -3.22
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 7