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

• ChemBase编号: 686609
• 分子式: C22H21FN2OS
• 平均质量: 380.4783432
• 单一同位素质量: 380.13586252
• SMILES: N1(c2c(SC(c3cc(F)ccc3)CC1)cc(cc2)OC)Cc1ccncc1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1ccncc1)c1cccc(c1)F
• InChI: InChI=1S/C22H21FN2OS/c1-26-19-5-6-20-22(14-19)27-21(17-3-2-4-18(23)13-17)9-12-25(20)15-16-7-10-24-11-8-16/h2-8,10-11,13-14,21H,9,12,15H2,1H3
• InChIKey: FQHLDOKIIVQHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-8-methoxy-5-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(3-fluorophenyl)-8-methoxy-5-(pyridin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(3-fluorophenyl)-8-methoxy-5-(4-pyridinylmethyl)-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): 4.555339
• LogD (pH = 7.4): 4.6648173
• Log P: 4.666457
• 摩尔折射率: 109.6584 cm^3
• 极化性: 41.600445 Å^3
• 极化表面积: 25.36 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: 2
• 质子供体: 0
• Log P: 5.05
• LOG S: -5.87
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3