N-(1-{[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 578844
• 分子式: C23H22N4O5
• 平均质量: 434.44458
• 单一同位素质量: 434.15901982
• SMILES: n1(ncc(c1)NC(=O)c1cc2c(OCO2)cc1)CC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C23H22N4O5/c28-22(24-11-21-18-4-2-1-3-15(18)7-8-30-21)13-27-12-17(10-25-27)26-23(29)16-5-6-19-20(9-16)32-14-31-19/h1-6,9-10,12,21H,7-8,11,13-14H2,(H,24,28)(H,26,29)
• InChIKey: PVWNXLWTPZUGPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(1-{[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)carbamoyl]methyl}pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-{2-[(3,4-dihydro-1H-isochromen-1-ylmethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.49395
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7880771
• LogD (pH = 7.4): 1.7880936
• Log P: 1.788094
• 摩尔折射率: 127.7012 cm^3
• 极化性: 43.99201 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.86
• LOG S: -4.39
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 6