N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]oxane-2-carboxamide

• ChemBase编号: 552884
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)C1OCCCC1
• Canonical SMILES: O=C(C1CCCCO1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C18H21N3O3/c22-17-10-9-15(14-6-2-1-3-7-14)20-21(17)12-11-19-18(23)16-8-4-5-13-24-16/h1-3,6-7,9-10,16H,4-5,8,11-13H2,(H,19,23)
• InChIKey: ZRYYQPSQTLWVTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]oxane-2-carboxamide
• IUPAC传统名: N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]oxane-2-carboxamide
• 别名: N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.02478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4936222
• LogD (pH = 7.4): 1.4936223
• Log P: 1.4936223
• 摩尔折射率: 91.3344 cm^3
• 极化性: 34.564205 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: 0.03
• LOG S: -2.92
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5