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

• ChemBase编号: 459555
• 分子式: C24H27FN4O3
• 平均质量: 438.4945832
• 单一同位素质量: 438.20671896
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)CCC1=NNC(=O)CC1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(CCC1=NNC(=O)CC1)NCCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C24H27FN4O3/c25-20-7-3-2-6-19(20)22-16-29(15-17-5-1-4-8-21(17)32-22)14-13-26-23(30)11-9-18-10-12-24(31)28-27-18/h1-8,22H,9-16H2,(H,26,30)(H,28,31)
• InChIKey: OTSXWPPCCFUVLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.884232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.70139813
• LogD (pH = 7.4): 2.0290263
• Log P: 2.16016
• 摩尔折射率: 118.6047 cm^3
• 极化性: 45.580585 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.92
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 7