5-tert-butyl-4-[(1-oxo-1,2-dihydrophthalazin-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 525651
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)Cn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: NC(=O)c1oc(c(c1)Cn1ncc2c(c1=O)cccc2)C(C)(C)C
• InChI: InChI=1S/C18H19N3O3/c1-18(2,3)15-12(8-14(24-15)16(19)22)10-21-17(23)13-7-5-4-6-11(13)9-20-21/h4-9H,10H2,1-3H3,(H2,19,22)
• InChIKey: LUBZDVLIBNFHTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-[(1-oxo-1,2-dihydrophthalazin-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-[(1-oxophthalazin-2-yl)methyl]furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(1-oxophthalazin-2(1H)-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.720805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3139825
• LogD (pH = 7.4): 2.3139827
• Log P: 2.3139825
• 摩尔折射率: 91.6995 cm^3
• 极化性: 33.441082 Å^3
• 极化表面积: 88.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.07
• 极化表面积: 91.12 Å^2
• 可自由旋转的化学键: 4