2-(3-fluorophenyl)-8-methoxy-5-(quinoxalin-6-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 735826
• 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)Cc1cc2nccnc2cc1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1ccc2c(c1)nccn2)c1cccc(c1)F
• InChI: InChI=1S/C25H22FN3OS/c1-30-20-6-8-23-25(15-20)31-24(18-3-2-4-19(26)14-18)9-12-29(23)16-17-5-7-21-22(13-17)28-11-10-27-21/h2-8,10-11,13-15,24H,9,12,16H2,1H3
• InChIKey: YMOFXDIYSNDLCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-8-methoxy-5-(quinoxalin-6-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(3-fluorophenyl)-8-methoxy-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(3-fluorophenyl)-8-methoxy-5-(6-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): 5.2064724
• LogD (pH = 7.4): 5.209918
• Log P: 5.2099624
• 摩尔折射率: 123.2077 cm^3
• 极化性: 48.236923 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: -6.7
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3