1-[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)ethan-1-one

• ChemBase编号: 463320
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: n1c(CC(=O)N2Cc3cc(C(C(c4ccccc4)c4ccccc4)O)ccc3OCC2)[nH]nc1C
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C28H28N4O3/c1-19-29-25(31-30-19)17-26(33)32-14-15-35-24-13-12-22(16-23(24)18-32)28(34)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,16,27-28,34H,14-15,17-18H2,1H3,(H,29,30,31)
• InChIKey: MQYXJUCNCIMZRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methyl-2H-1,2,4-triazol-3-yl)ethanone
• 别名: 1-{4-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2,2-diphenylethanol

理论计算性质

JChem

• Acid pKa: 8.851472
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.063319
• LogD (pH = 7.4): 4.048929
• Log P: 4.0635905
• 摩尔折射率: 135.4714 cm^3
• 极化性: 51.37128 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.2
• LOG S: -5.81
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6