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: 683759
• 分子式: C21H17NO2S
• 平均质量: 347.43018
• 单一同位素质量: 347.09799979
• SMILES: c12c(sc3c1cccc3)ccc(c2)c1cc2c(c(c1)O)OCCNC2
• Canonical SMILES: Oc1cc(cc2c1OCCNC2)c1ccc2c(c1)c1ccccc1s2
• InChI: InChI=1S/C21H17NO2S/c23-18-11-14(9-15-12-22-7-8-24-21(15)18)13-5-6-20-17(10-13)16-3-1-2-4-19(16)25-20/h1-6,9-11,22-23H,7-8,12H2
• InChIKey: BYAPHMPWVQHPPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 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
• 别名: 7-dibenzo[b,d]thien-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.684285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7437319
• LogD (pH = 7.4): 3.4266753
• Log P: 4.3155594
• 摩尔折射率: 100.4917 cm^3
• 极化性: 42.705303 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.13
• LOG S: -5.36
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 1