1-(9-hydroxy-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-4-yl)-3-methoxypropan-1-one

• ChemBase编号: 780660
• 分子式: C25H23NO4S
• 平均质量: 433.51942
• 单一同位素质量: 433.13477922
• SMILES: c12c(c(cc(c2)c2cc3c(sc4c3cccc4)cc2)O)OCCN(C(=O)CCOC)C1
• Canonical SMILES: COCCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc2c(c1)c1ccccc1s2
• InChI: InChI=1S/C25H23NO4S/c1-29-10-8-24(28)26-9-11-30-25-18(15-26)12-17(14-21(25)27)16-6-7-23-20(13-16)19-4-2-3-5-22(19)31-23/h2-7,12-14,27H,8-11,15H2,1H3
• InChIKey: JVNKZNFXVFSTDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(9-hydroxy-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-4-yl)-3-methoxypropan-1-one
• IUPAC传统名: 1-(9-hydroxy-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-4-yl)-3-methoxypropan-1-one
• 别名: 7-dibenzo[b,d]thien-2-yl-4-(3-methoxypropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.64308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1904683
• LogD (pH = 7.4): 4.188042
• Log P: 4.1905
• 摩尔折射率: 121.2104 cm^3
• 极化性: 50.337868 Å^3
• 极化表面积: 59.0 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: 4.09
• LOG S: -6.96
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4