5-[(5-ethylfuran-2-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 330741
• 分子式: C25H29NO4S
• 平均质量: 439.56706
• 单一同位素质量: 439.18172941
• SMILES: N1(c2c(SC(c3cc(c(c(c3)OC)OC)OC)CC1)cccc2)Cc1oc(cc1)CC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CCN(c2c(S1)cccc2)Cc1ccc(o1)CC
• InChI: InChI=1S/C25H29NO4S/c1-5-18-10-11-19(30-18)16-26-13-12-23(31-24-9-7-6-8-20(24)26)17-14-21(27-2)25(29-4)22(15-17)28-3/h6-11,14-15,23H,5,12-13,16H2,1-4H3
• InChIKey: SSIBIJBQEIZAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-ethylfuran-2-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-[(5-ethylfuran-2-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-[(5-ethyl-2-furyl)methyl]-2-(3,4,5-trimethoxyphenyl)-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): 5.208414
• LogD (pH = 7.4): 5.2084155
• Log P: 5.2084155
• 摩尔折射率: 126.5899 cm^3
• 极化性: 48.358826 Å^3
• 极化表面积: 44.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.88
• LOG S: -6.89
• 极化表面积: 44.07 Å^2
• 可自由旋转的化学键: 3