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

• ChemBase编号: 762754
• 分子式: C24H27NO3S2
• 平均质量: 441.60608
• 单一同位素质量: 441.14323573
• SMILES: N1(c2c(SC(c3cc(c(c(c3)OC)OC)OC)CC1)cccc2)Cc1c(ccs1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CCN(c2c(S1)cccc2)Cc1sccc1C
• InChI: InChI=1S/C24H27NO3S2/c1-16-10-12-29-23(16)15-25-11-9-21(30-22-8-6-5-7-18(22)25)17-13-19(26-2)24(28-4)20(14-17)27-3/h5-8,10,12-14,21H,9,11,15H2,1-4H3
• InChIKey: YXKCQFVWABWMMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-methylthiophen-2-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-[(3-methylthiophen-2-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-[(3-methyl-2-thienyl)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): 5.8522663
• LogD (pH = 7.4): 5.8523865
• Log P: 5.852388
• 摩尔折射率: 126.4564 cm^3
• 极化性: 48.29747 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.41
• LOG S: -7.96
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3