2-(3-fluorophenyl)-8-methoxy-5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 347282
• 分子式: C25H24FN3OS
• 平均质量: 433.5409632
• 单一同位素质量: 433.16241162
• SMILES: c1(nc2c(n1C)cccc2)CN1c2c(SC(c3cc(F)ccc3)CC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1nc2c(n1C)cccc2)c1cccc(c1)F
• InChI: InChI=1S/C25H24FN3OS/c1-28-21-9-4-3-8-20(21)27-25(28)16-29-13-12-23(17-6-5-7-18(26)14-17)31-24-15-19(30-2)10-11-22(24)29/h3-11,14-15,23H,12-13,16H2,1-2H3
• InChIKey: GCXQPJYIHUZZPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-8-methoxy-5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(3-fluorophenyl)-8-methoxy-5-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(3-fluorophenyl)-8-methoxy-5-[(1-methyl-1H-benzimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.373542
• LogD (pH = 7.4): 5.4659038
• Log P: 5.4672303
• 摩尔折射率: 124.9495 cm^3
• 极化性: 48.587837 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.99
• LOG S: -7.29
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3