1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 352756
• 分子式: C28H28N2O6S
• 平均质量: 520.59672
• 单一同位素质量: 520.16680763
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C(=O)Cc1cc(c(c(c1)OC)OC)OC)C2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cc(OC)c(c(c1)OC)OC)c1nc2c(s1)cccc2
• InChI: InChI=1S/C28H28N2O6S/c1-32-21-11-17(12-22(33-2)27(21)35-4)13-25(31)30-9-10-36-26-19(16-30)14-18(15-23(26)34-3)28-29-20-7-5-6-8-24(20)37-28/h5-8,11-12,14-15H,9-10,13,16H2,1-4H3
• InChIKey: KJWGELKHGPLOQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 7-(1,3-benzothiazol-2-yl)-9-methoxy-4-[(3,4,5-trimethoxyphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.1808467
• LogD (pH = 7.4): 4.1809897
• Log P: 4.1809916
• 摩尔折射率: 150.1131 cm^3
• 极化性: 55.92258 Å^3
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.47
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 3