2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide

• ChemBase编号: 640413
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c26-20(15-25-21(27)18-9-3-1-7-17(18)14-23-25)22-11-13-24-12-5-8-16-6-2-4-10-19(16)24/h1-4,6-7,9-10,14H,5,8,11-13,15H2,(H,22,26)
• InChIKey: UJTRVELBRVFXCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-2-(1-oxophthalazin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.115301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4556243
• LogD (pH = 7.4): 2.501881
• Log P: 2.5025036
• 摩尔折射率: 106.3059 cm^3
• 极化性: 39.016342 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.52
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5