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

• ChemBase编号: 534671
• 分子式: C27H25FN2O3S
• 平均质量: 476.5624032
• 单一同位素质量: 476.15699189
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C2)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C27H25FN2O3S/c28-21-5-3-4-18(12-21)15-30-9-11-32-26-20(16-30)13-19(14-24(26)33-22-8-10-31-17-22)27-29-23-6-1-2-7-25(23)34-27/h1-7,12-14,22H,8-11,15-17H2
• InChIKey: ALQDAMZWMPBDID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)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-fluorophenyl)methyl]-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(3-fluorobenzyl)-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): 4.359694
• LogD (pH = 7.4): 5.3142743
• Log P: 5.3611727
• 摩尔折射率: 140.1695 cm^3
• 极化性: 51.97822 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: 5.43
• LOG S: -5.47
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5