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

• ChemBase编号: 461746
• 分子式: C31H30N2O4
• 平均质量: 494.5809
• 单一同位素质量: 494.22055745
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: OC(C(c1ccccc1)c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C31H30N2O4/c34-30(28(21-9-3-1-4-10-21)22-11-5-2-6-12-22)23-15-16-26-24(19-23)20-33(17-18-36-26)31(35)29-25-13-7-8-14-27(25)37-32-29/h1-6,9-12,15-16,19,28,30,34H,7-8,13-14,17-18,20H2
• InChIKey: CLNCYOLIUWWBIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diphenyl-1-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-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-1,2-benzoxazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
• 别名: 2,2-diphenyl-1-[4-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.012885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4375873
• LogD (pH = 7.4): 5.4375873
• Log P: 5.4375873
• 摩尔折射率: 143.0406 cm^3
• 极化性: 54.098724 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 4.69
• LOG S: -6.5
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5