5-(cyclohex-3-en-1-ylmethyl)-2-(4-methoxyphenyl)-6-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 845961
• 分子式: C24H29NOS
• 平均质量: 379.55816
• 单一同位素质量: 379.19698555
• SMILES: N1(c2c(SC(CC1)c1ccc(cc1)OC)cccc2C)CC1CC=CCC1
• Canonical SMILES: COc1ccc(cc1)C1CCN(c2c(S1)cccc2C)CC1CCC=CC1
• InChI: InChI=1S/C24H29NOS/c1-18-7-6-10-23-24(18)25(17-19-8-4-3-5-9-19)16-15-22(27-23)20-11-13-21(26-2)14-12-20/h3-4,6-7,10-14,19,22H,5,8-9,15-17H2,1-2H3
• InChIKey: CGDADRJELPGCOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclohex-3-en-1-ylmethyl)-2-(4-methoxyphenyl)-6-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-(cyclohex-3-en-1-ylmethyl)-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-(3-cyclohexen-1-ylmethyl)-2-(4-methoxyphenyl)-6-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.149139
• LogD (pH = 7.4): 6.280772
• Log P: 6.2827377
• 摩尔折射率: 118.8891 cm^3
• 极化性: 45.153755 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 7.2
• LOG S: -8.31
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3