N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 525489
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1=C(C(=O)NCCC2(CC(OCC2)(C)C)c2ccccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C20H27N3O3/c1-19(2)14-20(11-13-26-19,15-6-4-3-5-7-15)10-12-21-18(25)16-8-9-17(24)23-22-16/h3-7H,8-14H2,1-2H3,(H,21,25)(H,23,24)
• InChIKey: RIXBRNZMGHPLBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.64306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8734323
• LogD (pH = 7.4): 1.8734106
• Log P: 1.8734326
• 摩尔折射率: 99.4798 cm^3
• 极化性: 38.49565 Å^3
• 极化表面积: 79.79 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: 2
• Log P: 1.07
• LOG S: -2.72
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 5