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

• ChemBase编号: 668920
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: n1(nc(cc1)C)CC(=O)NCCN1CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(Cn1ccc(n1)C)NCCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C23H25FN4O2/c1-17-10-12-28(26-17)16-23(29)25-11-13-27-14-18-6-2-5-9-21(18)30-22(15-27)19-7-3-4-8-20(19)24/h2-10,12,22H,11,13-16H2,1H3,(H,25,29)
• InChIKey: OCSISAYTVVTBKN-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}-2-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-2-(3-methylpyrazol-1-yl)acetamide
• 别名: N-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.520783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3668476
• LogD (pH = 7.4): 2.652043
• Log P: 2.7680564
• 摩尔折射率: 123.9815 cm^3
• 极化性: 43.308548 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: 3.71
• LOG S: -4.87
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6