4-(pyridine-2-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: 842332
• 分子式: C27H20N2O3S
• 平均质量: 452.5243
• 单一同位素质量: 452.11946351
• SMILES: N1(C(=O)c2ncccc2)Cc2c(c(cc(c2)c2cc3c(sc4c3cccc4)cc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc2c(c1)c1ccccc1s2)c1ccccn1
• InChI: InChI=1S/C27H20N2O3S/c30-23-15-18(17-8-9-25-21(14-17)20-5-1-2-7-24(20)33-25)13-19-16-29(11-12-32-26(19)23)27(31)22-6-3-4-10-28-22/h1-10,13-15,30H,11-12,16H2
• InChIKey: SFWZOISPDRGZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridine-2-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-(pyridine-2-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-pyridinylcarbonyl)-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): 5.1499147
• LogD (pH = 7.4): 5.147503
• Log P: 5.1499605
• 摩尔折射率: 128.1992 cm^3
• 极化性: 52.625557 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: 5.51
• LOG S: -6.96
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2