7-(1,3-benzothiazol-2-yl)-4-[(2,5-difluorophenyl)methyl]-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 855241
• 分子式: C27H24F2N2O3S
• 平均质量: 494.5528664
• 单一同位素质量: 494.14757008
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C2)Cc1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2)F
• InChI: InChI=1S/C27H24F2N2O3S/c28-20-5-6-22(29)18(12-20)14-31-8-10-33-26-19(15-31)11-17(13-24(26)34-21-7-9-32-16-21)27-30-23-3-1-2-4-25(23)35-27/h1-6,11-13,21H,7-10,14-16H2
• InChIKey: NAQKDYZRGGTDPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-[(2,5-difluorophenyl)methyl]-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-[(2,5-difluorophenyl)methyl]-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(2,5-difluorobenzyl)-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.0535603
• LogD (pH = 7.4): 5.49403
• Log P: 5.503875
• 摩尔折射率: 140.3859 cm^3
• 极化性: 51.640163 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.57
• LOG S: -5.66
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5