N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 567228
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1=C(CCC(=O)N1CCNC(=O)C1Cc2c(OC1)cccc2)c1ccccc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCN1N=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c26-21-11-10-19(16-6-2-1-3-7-16)24-25(21)13-12-23-22(27)18-14-17-8-4-5-9-20(17)28-15-18/h1-9,18H,10-15H2,(H,23,27)
• InChIKey: IFPUGKXURRXYSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.357684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1498554
• LogD (pH = 7.4): 2.1498818
• Log P: 2.1498823
• 摩尔折射率: 105.7977 cm^3
• 极化性: 40.689133 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.66
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5