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

• ChemBase编号: 682363
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)c1oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C17H17N3O3S/c1-24-11-13-6-7-15(23-13)16(21)18-8-9-20-17(22)14-5-3-2-4-12(14)10-19-20/h2-7,10H,8-9,11H2,1H3,(H,18,21)
• InChIKey: WLMVILGRUVCKDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.91249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7849714
• LogD (pH = 7.4): 1.7849712
• Log P: 1.7849714
• 摩尔折射率: 95.0562 cm^3
• 极化性: 34.750954 Å^3
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.4
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 6