N-(3,4-dihydro-2H-1-benzopyran-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 717505
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: N1=C(C(=O)NC2Cc3c(OC2)cccc3)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C14H15N3O3/c18-13-6-5-11(16-17-13)14(19)15-10-7-9-3-1-2-4-12(9)20-8-10/h1-4,10H,5-8H2,(H,15,19)(H,17,18)
• InChIKey: KUGDYDQIVVZPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.62524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.69773287
• LogD (pH = 7.4): 0.6977103
• Log P: 0.6977332
• 摩尔折射率: 71.4132 cm^3
• 极化性: 27.466227 Å^3
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.26
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 2