1-[4-(dimethyl-1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2,2-diphenylethan-1-ol

• ChemBase编号: 560054
• 分子式: C29H28N2O3S
• 平均质量: 484.60922
• 单一同位素质量: 484.18206377
• SMILES: c1(C(=O)N2Cc3cc(C(C(c4ccccc4)c4ccccc4)O)ccc3OCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O)C
• InChI: InChI=1S/C29H28N2O3S/c1-19-28(35-20(2)30-19)29(33)31-15-16-34-25-14-13-23(17-24(25)18-31)27(32)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17,26-27,32H,15-16,18H2,1-2H3
• InChIKey: WEIJJICFIPHQGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethyl-1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2,2-diphenylethan-1-ol
• IUPAC传统名: 1-[4-(dimethyl-1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2,2-diphenylethanol
• 别名: 1-{4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2,2-diphenylethanol

理论计算性质

JChem

• Acid pKa: 14.012886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5164223
• LogD (pH = 7.4): 4.5165095
• Log P: 4.5165105
• 摩尔折射率: 138.4816 cm^3
• 极化性: 52.934605 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.8
• LOG S: -5.81
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5