7-(1,3-benzothiazol-2-yl)-4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 548291
• 分子式: C25H22N4O2S
• 平均质量: 442.53278
• 单一同位素质量: 442.14634696
• SMILES: c1(nc2c(n1C)cccc2)CN1Cc2c(c(cc(c3nc4c(s3)cccc4)c2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1nc2c(n1C)cccc2)c1sc2c(n1)cccc2
• InChI: InChI=1S/C25H22N4O2S/c1-28-20-8-4-2-6-18(20)26-23(28)15-29-10-11-31-24-17(14-29)12-16(13-21(24)30)25-27-19-7-3-5-9-22(19)32-25/h2-9,12-13,30H,10-11,14-15H2,1H3
• InChIKey: SKDMEIAWNSSEOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1,3-benzothiazol-2-yl)-4-[(1-methyl-1H-benzimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.312175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4020586
• LogD (pH = 7.4): 4.742347
• Log P: 4.7544513
• 摩尔折射率: 134.9949 cm^3
• 极化性: 51.052345 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.51
• LOG S: -5.5
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3