2,2-diphenyl-1-[4-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethan-1-ol

• ChemBase编号: 568247
• 分子式: C31H31N3O3
• 平均质量: 493.59614
• 单一同位素质量: 493.23654187
• SMILES: c1(C(=O)N2Cc3cc(C(C(c4ccccc4)c4ccccc4)O)ccc3OCC2)[nH]nc2c1CCCC2
• Canonical SMILES: OC(C(c1ccccc1)c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C31H31N3O3/c35-30(28(21-9-3-1-4-10-21)22-11-5-2-6-12-22)23-15-16-27-24(19-23)20-34(17-18-37-27)31(36)29-25-13-7-8-14-26(25)32-33-29/h1-6,9-12,15-16,19,28,30,35H,7-8,13-14,17-18,20H2,(H,32,33)
• InChIKey: UAEMLHNBHTUQMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diphenyl-1-[4-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethan-1-ol
• IUPAC传统名: 2,2-diphenyl-1-[4-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
• 别名: 2,2-diphenyl-1-[4-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethanol

理论计算性质

JChem

• Acid pKa: 11.304875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.021097
• LogD (pH = 7.4): 5.021145
• Log P: 5.0211987
• 摩尔折射率: 145.0802 cm^3
• 极化性: 54.92343 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.93
• LOG S: -6.81
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5