2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide

• ChemBase编号: 462119
• 分子式: C23H23FN4O4
• 平均质量: 438.4515232
• 单一同位素质量: 438.17033346
• SMILES: n1([nH]c(=O)ccc1=O)CC(=O)NCCN1CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(Cn1[nH]c(=O)ccc1=O)NCCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C23H23FN4O4/c24-18-7-3-2-6-17(18)20-14-27(13-16-5-1-4-8-19(16)32-20)12-11-25-22(30)15-28-23(31)10-9-21(29)26-28/h1-10,20H,11-15H2,(H,25,30)(H,26,29)
• InChIKey: PLFYPKSNBUKNAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}acetamide
• 别名: 2-(3,6-dioxo-3,6-dihydro-1(2H)-pyridazinyl)-N-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 10.174254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19600062
• LogD (pH = 7.4): 1.1180481
• Log P: 1.2452958
• 摩尔折射率: 115.9767 cm^3
• 极化性: 44.016735 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.07
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 6