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

• ChemBase编号: 622718
• 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)Cc1c2nccnc2ccc1
• Canonical SMILES: COc1ccc(cc1C)C1CCN(c2c(S1)cccc2)Cc1cccc2c1nccn2
• InChI: InChI=1S/C26H25N3OS/c1-18-16-19(10-11-23(18)30-2)24-12-15-29(22-8-3-4-9-25(22)31-24)17-20-6-5-7-21-26(20)28-14-13-27-21/h3-11,13-14,16,24H,12,15,17H2,1-2H3
• InChIKey: JJTWGVFWPQAHFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3-methylphenyl)-5-(quinoxalin-5-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(4-methoxy-3-methylphenyl)-5-(quinoxalin-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(4-methoxy-3-methylphenyl)-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): 5.579464
• LogD (pH = 7.4): 5.5806665
• Log P: 5.580682
• 摩尔折射率: 128.0325 cm^3
• 极化性: 50.41211 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: -7.13
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3