2-(3-fluorophenyl)-8-methoxy-5-(quinoxalin-5-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 341777
• 分子式: C25H22FN3OS
• 平均质量: 431.5250832
• 单一同位素质量: 431.14676156
• SMILES: N1(c2c(SC(c3cc(F)ccc3)CC1)cc(cc2)OC)Cc1c2nccnc2ccc1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cccc2c1nccn2)c1cccc(c1)F
• InChI: InChI=1S/C25H22FN3OS/c1-30-20-8-9-22-24(15-20)31-23(17-4-2-6-19(26)14-17)10-13-29(22)16-18-5-3-7-21-25(18)28-12-11-27-21/h2-9,11-12,14-15,23H,10,13,16H2,1H3
• InChIKey: YUKCUPPAPAJJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-8-methoxy-5-(quinoxalin-5-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(3-fluorophenyl)-8-methoxy-5-(quinoxalin-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(3-fluorophenyl)-8-methoxy-5-(5-quinoxalinylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.2051544
• LogD (pH = 7.4): 5.2099013
• Log P: 5.2099624
• 摩尔折射率: 123.2077 cm^3
• 极化性: 48.237984 Å^3
• 极化表面积: 38.25 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: 5.69
• LOG S: -6.76
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3