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

• ChemBase编号: 358326
• 分子式: C25H26N2O4
• 平均质量: 418.48494
• 单一同位素质量: 418.18925732
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C(=O)C1CC1)C3)C)cccc2OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CC1)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C25H26N2O4/c1-15-11-20(26-23-19(15)5-4-6-21(23)29-2)17-12-18-14-27(25(28)16-7-8-16)9-10-31-24(18)22(13-17)30-3/h4-6,11-13,16H,7-10,14H2,1-3H3
• InChIKey: MSEVEAMEBSHIPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropanecarbonyl-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclopropanecarbonyl-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclopropylcarbonyl)-9-methoxy-7-(8-methoxy-4-methyl-2-quinolinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.980002
• LogD (pH = 7.4): 3.9809341
• Log P: 3.980946
• 摩尔折射率: 117.4184 cm^3
• 极化性: 48.023933 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.65
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 2