4-cyclopropanecarbonyl-7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 366916
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C(=O)C1CC1)C3)C)c(ccc2OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CC1)c1cc(C)c2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C26H28N2O5/c1-15-11-19(27-24-21(31-3)8-7-20(30-2)23(15)24)17-12-18-14-28(26(29)16-5-6-16)9-10-33-25(18)22(13-17)32-4/h7-8,11-13,16H,5-6,9-10,14H2,1-4H3
• InChIKey: JIZCGPJDNNTSBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropanecarbonyl-7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclopropanecarbonyl-7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclopropylcarbonyl)-7-(5,8-dimethoxy-4-methyl-2-quinolinyl)-9-methoxy-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): 3.8194804
• LogD (pH = 7.4): 3.823227
• Log P: 3.8232749
• 摩尔折射率: 123.8816 cm^3
• 极化性: 50.528748 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.58
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 2