N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methylacetamide

• ChemBase编号: 712248
• 分子式: C25H29FN4O2
• 平均质量: 436.5217632
• 单一同位素质量: 436.22745441
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)CN1CC(Oc2c(C1)cccc2)c1c(F)cccc1)C
• Canonical SMILES: CN(C(=O)CN1Cc2ccccc2OC(C1)c1ccccc1F)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C25H29FN4O2/c1-17-20(18(2)28-27-17)12-13-29(3)25(31)16-30-14-19-8-4-7-11-23(19)32-24(15-30)21-9-5-6-10-22(21)26/h4-11,24H,12-16H2,1-3H3,(H,27,28)
• InChIKey: LYKBQNNDSMPGKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methylacetamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.245395
• LogD (pH = 7.4): 3.228662
• Log P: 3.279031
• 摩尔折射率: 124.0905 cm^3
• 极化性: 46.907578 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.43
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6