5-[(2-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

• ChemBase编号: 573442
• 分子式: C26H27NO4S
• 平均质量: 449.56188
• 单一同位素质量: 449.16607935
• SMILES: N1(C(=O)CC(Sc2c1cccc2)c1cc(c(c(c1)OC)OC)OC)Cc1c(C)cccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CC(=O)N(c2c(S1)cccc2)Cc1ccccc1C
• InChI: InChI=1S/C26H27NO4S/c1-17-9-5-6-10-18(17)16-27-20-11-7-8-12-23(20)32-24(15-25(27)28)19-13-21(29-2)26(31-4)22(14-19)30-3/h5-14,24H,15-16H2,1-4H3
• InChIKey: IZYMLCXFSXXHPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
• IUPAC传统名: 5-[(2-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
• 别名: 5-(2-methylbenzyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

理论计算性质

JChem

• Acid pKa: 18.453976
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.983146
• LogD (pH = 7.4): 4.983146
• Log P: 4.983146
• 摩尔折射率: 128.3607 cm^3
• 极化性: 49.71303 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.77
• LOG S: -4.35
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3