1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethan-1-one

• ChemBase编号: 361125
• 分子式: C25H21FN2O3S
• 平均质量: 448.5092432
• 单一同位素质量: 448.12569176
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C(=O)Cc1ccc(F)cc1)C2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc(cc1)F)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H21FN2O3S/c1-30-21-14-17(25-27-20-4-2-3-5-22(20)32-25)13-18-15-28(10-11-31-24(18)21)23(29)12-16-6-8-19(26)9-7-16/h2-9,13-14H,10-12,15H2,1H3
• InChIKey: WHRDWMGMEXJLBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone
• 别名: 7-(1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)acetyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7965627
• LogD (pH = 7.4): 4.7967057
• Log P: 4.7967076
• 摩尔折射率: 130.9399 cm^3
• 极化性: 48.014435 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -5.95
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3