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

• ChemBase编号: 485517
• 分子式: C28H26N2O3S
• 平均质量: 470.58264
• 单一同位素质量: 470.1664137
• SMILES: N1(C(=O)Cc2ncsc2)Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O)Cc1cscn1
• InChI: InChI=1S/C28H26N2O3S/c31-26(16-24-18-34-19-29-24)30-13-14-33-25-12-11-22(15-23(25)17-30)28(32)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,15,18-19,27-28,32H,13-14,16-17H2
• InChIKey: FJGRCRSSCOGAEC-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-(1,3-thiazol-4-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-(1,3-thiazol-4-yl)ethanone
• 别名: 2,2-diphenyl-1-[4-(1,3-thiazol-4-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.012892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.495453
• LogD (pH = 7.4): 4.4956493
• Log P: 4.495652
• 摩尔折射率: 133.3447 cm^3
• 极化性: 51.45561 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 4.7
• LOG S: -5.71
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6