4-(pyridin-3-ylmethyl)-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: 754139
• 分子式: C27H22N2O2S
• 平均质量: 438.54078
• 单一同位素质量: 438.14019895
• SMILES: c12c(c(cc(c1)c1cc3c(sc4c3cccc4)cc1)O)OCCN(C2)Cc1cnccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cccnc1)c1ccc2c(c1)c1ccccc1s2
• InChI: InChI=1S/C27H22N2O2S/c30-24-14-20(19-7-8-26-23(13-19)22-5-1-2-6-25(22)32-26)12-21-17-29(10-11-31-27(21)24)16-18-4-3-9-28-15-18/h1-9,12-15,30H,10-11,16-17H2
• InChIKey: QQKBJUQYHRHUQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.64523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1422415
• LogD (pH = 7.4): 5.3184066
• Log P: 5.4075146
• 摩尔折射率: 128.2421 cm^3
• 极化性: 53.240223 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.67
• LOG S: -5.86
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3