4-(dimethyl-1,3-oxazole-4-carbonyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 720304
• 分子式: C20H20N2O4S
• 平均质量: 384.4488
• 单一同位素质量: 384.11437813
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4sc(cc4)C)c3)O)OCC2)nc(oc1C)C
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1nc(oc1C)C
• InChI: InChI=1S/C20H20N2O4S/c1-11-4-5-17(27-11)14-8-15-10-22(6-7-25-19(15)16(23)9-14)20(24)18-12(2)26-13(3)21-18/h4-5,8-9,23H,6-7,10H2,1-3H3
• InChIKey: JMUCMQXPOLQLSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.5210905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0835106
• LogD (pH = 7.4): 3.080301
• Log P: 3.083552
• 摩尔折射率: 103.0277 cm^3
• 极化性: 39.728096 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.82
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2