4-(2-methyl-1,3-thiazole-4-carbonyl)-7-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 538216
• 分子式: C26H20N2O3S2
• 平均质量: 472.5786
• 单一同位素质量: 472.09153451
• SMILES: c1(nc(sc1)C)C(=O)N1Cc2c(c(cc(c2)c2cc3c(sc4c3cccc4)cc2)O)OCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc2c(c1)c1ccccc1s2
• InChI: InChI=1S/C26H20N2O3S2/c1-15-27-21(14-32-15)26(30)28-8-9-31-25-18(13-28)10-17(12-22(25)29)16-6-7-24-20(11-16)19-4-2-3-5-23(19)33-24/h2-7,10-12,14,29H,8-9,13H2,1H3
• InChIKey: AYPIVFVMXOOUOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1,3-thiazole-4-carbonyl)-7-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(2-methyl-1,3-thiazole-4-carbonyl)-7-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-dibenzo[b,d]thien-2-yl-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.643044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1494565
• LogD (pH = 7.4): 5.147033
• Log P: 5.149491
• 摩尔折射率: 130.0052 cm^3
• 极化性: 53.01507 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.83
• LOG S: -7.87
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2