N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-{[(5-methyl-1,2-oxazol-3-yl)methyl]amino}pyridine-3-carboxamide

• ChemBase编号: 366760
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: n1c(cc(o1)C)CNc1ncc(C(=O)NCCC2Oc3c(OC2)cccc3)cc1
• Canonical SMILES: Cc1onc(c1)CNc1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H22N4O4/c1-14-10-16(25-29-14)12-24-20-7-6-15(11-23-20)21(26)22-9-8-17-13-27-18-4-2-3-5-19(18)28-17/h2-7,10-11,17H,8-9,12-13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: GZPWKKDZGXIFPF-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-{[(5-methyl-1,2-oxazol-3-yl)methyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-{[(5-methyl-1,2-oxazol-3-yl)methyl]amino}pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-{[(5-methyl-3-isoxazolyl)methyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.62963
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5855837
• LogD (pH = 7.4): 1.7000667
• Log P: 1.7017573
• 摩尔折射率: 108.6476 cm^3
• 极化性: 40.212654 Å^3
• 极化表面积: 98.51 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: 6
• 质子供体: 2
• Log P: 2.58
• LOG S: -5.89
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 7