7-(1,3-benzothiazol-2-yl)-4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 352240
• 分子式: C33H34N2O5S
• 平均质量: 570.69846
• 单一同位素质量: 570.2188432
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C(=O)C1(c3ccc(cc3)OC)CCCC1)C2
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C33H34N2O5S/c1-37-25-10-8-24(9-11-25)33(13-4-5-14-33)32(36)35-15-17-39-30-23(20-35)18-22(19-28(30)40-26-12-16-38-21-26)31-34-27-6-2-3-7-29(27)41-31/h2-3,6-11,18-19,26H,4-5,12-17,20-21H2,1H3
• InChIKey: QGHIDWZZLMTFFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1,3-benzothiazol-2-yl)-4-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.921828
• LogD (pH = 7.4): 5.921971
• Log P: 5.9219728
• 摩尔折射率: 167.2721 cm^3
• 极化性: 63.008846 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.62
• LOG S: -6.16
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 5