4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 506533
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: c1([nH]c(nc1C)CC)CN1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C21H25N3O2S/c1-4-20-22-14(3)17(23-20)12-24-7-8-26-21-16(11-24)9-15(10-18(21)25)19-6-5-13(2)27-19/h5-6,9-10,25H,4,7-8,11-12H2,1-3H3,(H,22,23)
• InChIKey: QQWINVQHCUXIBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.523943
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.094918
• LogD (pH = 7.4): 3.682646
• Log P: 3.8330903
• 摩尔折射率: 109.2622 cm^3
• 极化性: 42.9067 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.16
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4