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

• ChemBase编号: 582887
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: n1(nc(cc1C)C)CC(=O)NCCN1CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(Cn1nc(cc1C)C)NCCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C24H27FN4O2/c1-17-13-18(2)29(27-17)16-24(30)26-11-12-28-14-19-7-3-6-10-22(19)31-23(15-28)20-8-4-5-9-21(20)25/h3-10,13,23H,11-12,14-16H2,1-2H3,(H,26,30)
• InChIKey: ZJWGUFVCRYBRBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-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: 14.579247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.564777
• LogD (pH = 7.4): 2.851584
• Log P: 2.9676178
• 摩尔折射率: 129.1312 cm^3
• 极化性: 45.06934 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.98
• LOG S: -5.55
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6