2-(2-methoxyphenyl)-5-(quinolin-8-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

• ChemBase编号: 495901
• 分子式: C26H22N2O2S
• 平均质量: 426.53008
• 单一同位素质量: 426.14019895
• SMILES: N1(C(=O)CC(Sc2c1cccc2)c1c(OC)cccc1)Cc1c2ncccc2ccc1
• Canonical SMILES: COc1ccccc1C1CC(=O)N(c2c(S1)cccc2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C26H22N2O2S/c1-30-22-13-4-2-11-20(22)24-16-25(29)28(21-12-3-5-14-23(21)31-24)17-19-9-6-8-18-10-7-15-27-26(18)19/h2-15,24H,16-17H2,1H3
• InChIKey: XYMRCDUIOUGCMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-5-(quinolin-8-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
• IUPAC传统名: 2-(2-methoxyphenyl)-5-(quinolin-8-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
• 别名: 2-(2-methoxyphenyl)-5-(8-quinolinylmethyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

理论计算性质

JChem

• Acid pKa: 18.37365
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9259057
• LogD (pH = 7.4): 4.942506
• Log P: 4.942722
• 摩尔折射率: 124.3144 cm^3
• 极化性: 49.577293 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.83
• LOG S: -5.31
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3