N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 613952
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: n1(c2c(cn1)C(NC(=O)CN1Cc3c(OCC1)cccc3)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccc1F)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C24H25FN4O2/c25-19-7-2-3-9-22(19)29-21-10-5-8-20(18(21)14-26-29)27-24(30)16-28-12-13-31-23-11-4-1-6-17(23)15-28/h1-4,6-7,9,11,14,20H,5,8,10,12-13,15-16H2,(H,27,30)
• InChIKey: XCTHSWZPEFVAMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.240403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4247866
• LogD (pH = 7.4): 3.1606755
• Log P: 3.1860433
• 摩尔折射率: 117.3024 cm^3
• 极化性: 45.09962 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.89
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4