1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one

• ChemBase编号: 722035
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C(=O)C(C)C)C3)C)cccc2OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C(C)C)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C25H28N2O4/c1-15(2)25(28)27-9-10-31-24-18(14-27)12-17(13-22(24)30-5)20-11-16(3)19-7-6-8-21(29-4)23(19)26-20/h6-8,11-13,15H,9-10,14H2,1-5H3
• InChIKey: HCMBELQDDNGCHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• 别名: 4-isobutyryl-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): 4.443728
• LogD (pH = 7.4): 4.44466
• Log P: 4.444672
• 摩尔折射率: 119.2206 cm^3
• 极化性: 48.760105 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: 4.34
• LOG S: -4.79
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 1