8-methoxy-2-(4-methoxy-3-methylphenyl)-5-[(2-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 863957
• 分子式: C23H27N3O2S
• 平均质量: 409.54438
• 单一同位素质量: 409.18239812
• SMILES: N1(c2c(SC(c3cc(c(cc3)OC)C)CC1)cc(cc2)OC)Cc1nc([nH]c1)C
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1c[nH]c(n1)C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C23H27N3O2S/c1-15-11-17(5-8-21(15)28-4)22-9-10-26(14-18-13-24-16(2)25-18)20-7-6-19(27-3)12-23(20)29-22/h5-8,11-13,22H,9-10,14H2,1-4H3,(H,24,25)
• InChIKey: HCXRALBOPLCSIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-(4-methoxy-3-methylphenyl)-5-[(2-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 8-methoxy-2-(4-methoxy-3-methylphenyl)-5-[(2-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 8-methoxy-2-(4-methoxy-3-methylphenyl)-5-[(2-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• Acid pKa: 13.437581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.052899
• LogD (pH = 7.4): 4.086883
• Log P: 4.183244
• 摩尔折射率: 119.9766 cm^3
• 极化性: 45.714157 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.49
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3