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

• ChemBase编号: 477817
• 分子式: C26H25N3OS
• 平均质量: 427.5612
• 单一同位素质量: 427.17183344
• SMILES: N1(c2c(SC(c3cc(c(cc3)OC)C)CC1)cccc2)Cc1cc2nccnc2cc1
• Canonical SMILES: COc1ccc(cc1C)C1CCN(c2c(S1)cccc2)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C26H25N3OS/c1-18-15-20(8-10-24(18)30-2)25-11-14-29(23-5-3-4-6-26(23)31-25)17-19-7-9-21-22(16-19)28-13-12-27-21/h3-10,12-13,15-16,25H,11,14,17H2,1-2H3
• InChIKey: JWTRLNKSJJVWSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3-methylphenyl)-5-(quinoxalin-6-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(4-methoxy-3-methylphenyl)-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(4-methoxy-3-methylphenyl)-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): 5.5797677
• LogD (pH = 7.4): 5.5806704
• Log P: 5.580682
• 摩尔折射率: 128.0325 cm^3
• 极化性: 50.411026 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: 5.94
• LOG S: -7.07
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3