2-(2-methoxyphenyl)-8-methyl-5-(quinoxalin-6-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 530683
• 分子式: C26H25N3OS
• 平均质量: 427.5612
• 单一同位素质量: 427.17183344
• SMILES: N1(c2c(SC(c3c(OC)cccc3)CC1)cc(cc2)C)Cc1cc2nccnc2cc1
• Canonical SMILES: COc1ccccc1C1CCN(c2c(S1)cc(C)cc2)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C26H25N3OS/c1-18-7-10-23-26(15-18)31-25(20-5-3-4-6-24(20)30-2)11-14-29(23)17-19-8-9-21-22(16-19)28-13-12-27-21/h3-10,12-13,15-16,25H,11,14,17H2,1-2H3
• InChIKey: KHFALMCEUXGZBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-8-methyl-5-(quinoxalin-6-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(2-methoxyphenyl)-8-methyl-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(2-methoxyphenyl)-8-methyl-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): 5.5787225
• LogD (pH = 7.4): 5.580657
• Log P: 5.580682
• 摩尔折射率: 128.0325 cm^3
• 极化性: 50.40949 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: -6.98
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3