7-(1,3-benzothiazol-2-yl)-4-(5-methylthiophene-2-carbonyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 597671
• 分子式: C26H24N2O4S2
• 平均质量: 492.60976
• 单一同位素质量: 492.11774926
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C(=O)c1sc(cc1)C)C2
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C26H24N2O4S2/c1-16-6-7-23(33-16)26(29)28-9-11-31-24-18(14-28)12-17(13-21(24)32-19-8-10-30-15-19)25-27-20-4-2-3-5-22(20)34-25/h2-7,12-13,19H,8-11,14-15H2,1H3
• InChIKey: DUYBMLNGPFFUBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-(5-methylthiophene-2-carbonyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-(5-methylthiophene-2-carbonyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-2-thienyl)carbonyl]-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.133664
• LogD (pH = 7.4): 5.1338067
• Log P: 5.1338086
• 摩尔折射率: 142.2284 cm^3
• 极化性: 52.22917 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.01
• LOG S: -5.29
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4