4-(2-methoxyethyl)-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: 701238
• 分子式: C24H23NO3S
• 平均质量: 405.50932
• 单一同位素质量: 405.1398646
• SMILES: c12c(c(cc(c1)c1cc3c(sc4c3cccc4)cc1)O)OCCN(C2)CCOC
• Canonical SMILES: COCCN1CCOc2c(C1)cc(cc2O)c1ccc2c(c1)c1ccccc1s2
• InChI: InChI=1S/C24H23NO3S/c1-27-10-8-25-9-11-28-24-18(15-25)12-17(14-21(24)26)16-6-7-23-20(13-16)19-4-2-3-5-22(19)29-23/h2-7,12-14,26H,8-11,15H2,1H3
• InChIKey: MVEPTRKSJYNBCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethyl)-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-methoxyethyl)-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-methoxyethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.646671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1631753
• LogD (pH = 7.4): 4.643041
• Log P: 4.8537383
• 摩尔折射率: 116.8299 cm^3
• 极化性: 48.8774 Å^3
• 极化表面积: 41.93 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: 1
• Log P: 4.36
• LOG S: -5.98
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4