8-methoxy-2-(2-methoxyphenyl)-5-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 672642
• 分子式: C24H26N2O2S
• 平均质量: 406.54044
• 单一同位素质量: 406.17149908
• SMILES: N1(c2c(SC(c3c(OC)cccc3)CC1)cc(cc2)OC)Cc1nc(ccc1)C
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cccc(n1)C)c1ccccc1OC
• InChI: InChI=1S/C24H26N2O2S/c1-17-7-6-8-18(25-17)16-26-14-13-23(20-9-4-5-10-22(20)28-3)29-24-15-19(27-2)11-12-21(24)26/h4-12,15,23H,13-14,16H2,1-3H3
• InChIKey: VDYABOXWBUYSPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-(2-methoxyphenyl)-5-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 8-methoxy-2-(2-methoxyphenyl)-5-[(6-methylpyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 8-methoxy-2-(2-methoxyphenyl)-5-[(6-methyl-2-pyridinyl)methyl]-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): 4.493325
• LogD (pH = 7.4): 4.5777335
• Log P: 4.578926
• 摩尔折射率: 119.9745 cm^3
• 极化性: 46.2488 Å^3
• 极化表面积: 34.59 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: 0
• Log P: 5.33
• LOG S: -5.96
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3