2-(3,4-difluorophenyl)-5-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 531321
• 分子式: C22H19F2N3S2
• 平均质量: 427.5331664
• 单一同位素质量: 427.09884606
• SMILES: c1(n2c(nc1C)scc2)CN1c2c(SC(c3cc(c(cc3)F)F)CC1)cccc2
• Canonical SMILES: Cc1nc2n(c1CN1CCC(Sc3c1cccc3)c1ccc(c(c1)F)F)ccs2
• InChI: InChI=1S/C22H19F2N3S2/c1-14-19(27-10-11-28-22(27)25-14)13-26-9-8-20(15-6-7-16(23)17(24)12-15)29-21-5-3-2-4-18(21)26/h2-7,10-12,20H,8-9,13H2,1H3
• InChIKey: NMNRLKDTJBXZKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-difluorophenyl)-5-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(3,4-difluorophenyl)-5-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(3,4-difluorophenyl)-5-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.039214
• LogD (pH = 7.4): 5.055665
• Log P: 5.055879
• 摩尔折射率: 127.4919 cm^3
• 极化性: 43.07874 Å^3
• 极化表面积: 20.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.86
• LOG S: -7.63
• 极化表面积: 20.54 Å^2
• 可自由旋转的化学键: 3