5-(2-chlorophenyl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 863256
• 分子式: C21H16ClN3O3
• 平均质量: 393.82304
• 单一同位素质量: 393.08801907
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)c1oc(c2c(Cl)cccc2)cc1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H16ClN3O3/c22-17-8-4-3-7-16(17)18-9-10-19(28-18)20(26)23-11-12-25-21(27)15-6-2-1-5-14(15)13-24-25/h1-10,13H,11-12H2,(H,23,26)
• InChIKey: OAYVTVDDTPOKNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[2-(1-oxophthalazin-2-yl)ethyl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[2-(1-oxo-2(1H)-phthalazinyl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.459304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.32112
• LogD (pH = 7.4): 3.32112
• Log P: 3.32112
• 摩尔折射率: 107.3477 cm^3
• 极化性: 40.807896 Å^3
• 极化表面积: 74.91 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: 3.21
• LOG S: -4.81
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 5