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

• ChemBase编号: 470966
• 分子式: C27H27N3O2S
• 平均质量: 457.58718
• 单一同位素质量: 457.18239812
• SMILES: N1(c2c(SC(c3cc(c(cc3)OC)C)CC1)cc(cc2)OC)Cc1c2nccnc2ccc1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cccc2c1nccn2)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C27H27N3O2S/c1-18-15-19(7-10-24(18)32-3)25-11-14-30(23-9-8-21(31-2)16-26(23)33-25)17-20-5-4-6-22-27(20)29-13-12-28-22/h4-10,12-13,15-16,25H,11,14,17H2,1-3H3
• InChIKey: VRPKUKFXASREBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-(4-methoxy-3-methylphenyl)-5-(quinoxalin-5-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 8-methoxy-2-(4-methoxy-3-methylphenyl)-5-(quinoxalin-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 8-methoxy-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.417538
• LogD (pH = 7.4): 5.422941
• Log P: 5.4230103
• 摩尔折射率: 134.4957 cm^3
• 极化性: 52.899567 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.96
• LOG S: -6.91
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3