1-methyl-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]azepane-2-carboxamide

• ChemBase编号: 526103
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H24N4O2/c1-21-11-6-2-3-9-16(21)17(23)19-10-12-22-18(24)15-8-5-4-7-14(15)13-20-22/h4-5,7-8,13,16H,2-3,6,9-12H2,1H3,(H,19,23)
• InChIKey: VHXCIKQRCRFPSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(1-oxophthalazin-2-yl)ethyl]azepane-2-carboxamide
• 别名: 1-methyl-N-[2-(1-oxo-2(1H)-phthalazinyl)ethyl]-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.203099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0608177
• LogD (pH = 7.4): 0.7121268
• Log P: 1.6338173
• 摩尔折射率: 94.3851 cm^3
• 极化性: 35.414276 Å^3
• 极化表面积: 65.01 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: 0.89
• LOG S: -2.35
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4