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

• ChemBase编号: 518806
• 分子式: C26H25N3O4
• 平均质量: 443.4944
• 单一同位素质量: 443.1845063
• SMILES: c1(CC(=O)N2Cc3c(c(cc(c3)c3cc4c(nc3)cccc4)OC)OCC2)c(onc1C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1c(C)noc1C)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C26H25N3O4/c1-16-22(17(2)33-28-16)13-25(30)29-8-9-32-26-21(15-29)11-19(12-24(26)31-3)20-10-18-6-4-5-7-23(18)27-14-20/h4-7,10-12,14H,8-9,13,15H2,1-3H3
• InChIKey: SSKVKMNJPPITOZ-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-(quinolin-3-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-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-9-methoxy-7-(3-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): 2.9750245
• LogD (pH = 7.4): 2.9891825
• Log P: 2.9893663
• 摩尔折射率: 124.7919 cm^3
• 极化性: 49.871468 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 2.65
• LOG S: -5.03
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 3