N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase编号: 446362
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)c1c2NCCCc2ccc1
• Canonical SMILES: O=C(c1cccc2c1NCCC2)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H20N4O2/c25-19(17-9-3-6-14-7-4-10-21-18(14)17)22-11-12-24-20(26)16-8-2-1-5-15(16)13-23-24/h1-3,5-6,8-9,13,21H,4,7,10-12H2,(H,22,25)
• InChIKey: UUDIUSSSFFCFTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• IUPAC传统名: N-[2-(1-oxophthalazin-2-yl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• 别名: N-[2-(1-oxophthalazin-2(1H)-yl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 15.399636
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6953452
• LogD (pH = 7.4): 2.6968186
• Log P: 2.6968374
• 摩尔折射率: 103.2427 cm^3
• 极化性: 36.96145 Å^3
• 极化表面积: 73.8 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: 3
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.09
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4