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

• ChemBase编号: 385772
• 分子式: C20H18N4O3S
• 平均质量: 394.44692
• 单一同位素质量: 394.10996146
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H18N4O3S/c1-12-22-23-18(27-12)11-24-6-7-26-19-14(10-24)8-13(9-16(19)25)20-21-15-4-2-3-5-17(15)28-20/h2-5,8-9,25H,6-7,10-11H2,1H3
• InChIKey: XSZRDWDPYCWZCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 7
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.91

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.31209
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2253768
• LogD (pH = 7.4): 2.3419702
• Log P: 2.3490212
• 摩尔折射率: 116.554 cm^3
• 极化性: 41.801773 Å^3
• 极化表面积: 84.51 Å^2