N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-{[(methylcarbamoyl)methyl]amino}pyridine-3-carboxamide

• ChemBase编号: 424007
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NCC(=O)NC)cc1
• Canonical SMILES: CNC(=O)CNc1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H22N4O4/c1-20-18(24)11-23-17-7-6-13(10-22-17)19(25)21-9-8-14-12-26-15-4-2-3-5-16(15)27-14/h2-7,10,14H,8-9,11-12H2,1H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: NJHSCYZPLUPVHT-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-{[(methylcarbamoyl)methyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-{[(methylcarbamoyl)methyl]amino}pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-{[2-(methylamino)-2-oxoethyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.404856
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.11645371
• LogD (pH = 7.4): 0.22483464
• Log P: 0.22642237
• 摩尔折射率: 100.769 cm^3
• 极化性: 37.76823 Å^3
• 极化表面积: 101.58 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: 1.13
• LOG S: -2.87
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 7