1-(2-methylpropyl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 403928
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c(nn(c1CCC(N1Cc3c(OCC1)cccc3)C2)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N1CCOc2c(C1)cccc2)C(=O)O)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)12-24-18-8-7-16(11-17(18)20(22-24)21(25)26)23-9-10-27-19-6-4-3-5-15(19)13-23/h3-6,14,16H,7-13H2,1-2H3,(H,25,26)
• InChIKey: ACBCOGQDMDYWEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-1-isobutyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9148376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89169914
• LogD (pH = 7.4): 0.8529628
• Log P: 0.89117587
• 摩尔折射率: 115.6066 cm^3
• 极化性: 39.836037 Å^3
• 极化表面积: 67.59 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: 3.12
• LOG S: -4.56
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4