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

• ChemBase编号: 578498
• 分子式: C24H23NO2S
• 平均质量: 389.50992
• 单一同位素质量: 389.14494998
• SMILES: N1(C(=O)CC(Sc2c1cccc2)c1ccc(cc1)OC)Cc1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)C1Sc2ccccc2N(C(=O)C1)Cc1cccc(c1)C
• InChI: InChI=1S/C24H23NO2S/c1-17-6-5-7-18(14-17)16-25-21-8-3-4-9-22(21)28-23(15-24(25)26)19-10-12-20(27-2)13-11-19/h3-14,23H,15-16H2,1-2H3
• InChIKey: ZVEQHPVQIVGZSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.46026
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.2984886
• LogD (pH = 7.4): 5.2984886
• Log P: 5.2984886
• 摩尔折射率: 115.4343 cm^3
• 极化性: 44.69879 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 5.44
• LOG S: -5.59
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3