N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 844467
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCNC(=O)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C17H21N3O4/c1-24-11-17(7-4-8-17)16(23)18-9-10-20-15(22)13-6-3-2-5-12(13)14(21)19-20/h2-3,5-6H,4,7-11H2,1H3,(H,18,23)(H,19,21)
• InChIKey: ANLVMJFOOHHFNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[2-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)ethyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.756347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5036387
• LogD (pH = 7.4): 0.50363857
• Log P: 0.50363874
• 摩尔折射率: 87.9322 cm^3
• 极化性: 33.08424 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 2.17
• LOG S: -3.47
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 6