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

• ChemBase编号: 488065
• 分子式: C28H29N3O5
• 平均质量: 487.54696
• 单一同位素质量: 487.21072104
• SMILES: c1(CC(=O)N2Cc3c(c(cc(c4nc5c(c(c4)C)cccc5OC)c3)OC)OCC2)c(onc1C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1c(C)noc1C)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C28H29N3O5/c1-16-11-23(29-27-21(16)7-6-8-24(27)33-4)19-12-20-15-31(9-10-35-28(20)25(13-19)34-5)26(32)14-22-17(2)30-36-18(22)3/h6-8,11-13H,9-10,14-15H2,1-5H3
• InChIKey: ONWLQFSKJXUGQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.729975
• LogD (pH = 7.4): 3.7309542
• Log P: 3.7309666
• 摩尔折射率: 135.9243 cm^3
• 极化性: 54.148125 Å^3
• 极化表面积: 86.92 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: 7
• 质子供体: 0
• Log P: 3.65
• LOG S: -5.45
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 3