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

• ChemBase编号: 488821
• 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)Cc1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)CN1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C27H24F2N2O3S/c28-21-6-5-17(11-22(21)29)14-31-8-10-33-26-19(15-31)12-18(13-24(26)34-20-7-9-32-16-20)27-30-23-3-1-2-4-25(23)35-27/h1-6,11-13,20H,7-10,14-16H2
• InChIKey: SYSSBGATRTXXKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-[(3,4-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-[(3,4-difluorophenyl)methyl]-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(3,4-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): 4.92613
• LogD (pH = 7.4): 5.4889135
• Log P: 5.503875
• 摩尔折射率: 140.3859 cm^3
• 极化性: 51.63774 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: 5.5
• LOG S: -5.8
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5