N-(2H-1,3-benzodioxol-5-ylmethyl)-6-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 861906
• 分子式: C21H22N4O5
• 平均质量: 410.42318
• 单一同位素质量: 410.15901982
• SMILES: c1(c(=O)[nH]c(cc1)CN(C(c1nocc1)C)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CN(C(c1nocc1)C)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N4O5/c1-13(17-7-8-30-24-17)25(2)11-15-4-5-16(21(27)23-15)20(26)22-10-14-3-6-18-19(9-14)29-12-28-18/h3-9,13H,10-12H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: DOHPOJDYQHVZPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.16549
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.36793068
• LogD (pH = 7.4): 0.9548155
• Log P: 0.97170895
• 摩尔折射率: 110.3339 cm^3
• 极化性: 41.41087 Å^3
• 极化表面积: 105.93 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: 7
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.43
• 极化表面积: 109.69 Å^2
• 可自由旋转的化学键: 7