N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 496483
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CN1Cc2c(OCC1)cccc2)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C26H30N4O2/c1-26(2)14-22(21-16-27-30(23(21)15-26)20-9-4-3-5-10-20)28-25(31)18-29-12-13-32-24-11-7-6-8-19(24)17-29/h3-11,16,22H,12-15,17-18H2,1-2H3,(H,28,31)
• InChIKey: HQVZVSWAOPHUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6,6-dimethyl-1-phenyl-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-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.887617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.869561
• LogD (pH = 7.4): 3.605069
• Log P: 3.6304076
• 摩尔折射率: 126.1097 cm^3
• 极化性: 49.136093 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: 4.75
• LOG S: -5.33
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4