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

• ChemBase编号: 512269
• 分子式: C24H26N2O5
• 平均质量: 422.47364
• 单一同位素质量: 422.18417194
• SMILES: c1(CC(=O)N2Cc3c(c(cc(c3)c3cc(OC)ccc3)OC)OCC2)c(onc1C)C
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCOc2c(c1)OC)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C24H26N2O5/c1-15-21(16(2)31-25-15)13-23(27)26-8-9-30-24-19(14-26)10-18(12-22(24)29-4)17-6-5-7-20(11-17)28-3/h5-7,10-12H,8-9,13-14H2,1-4H3
• InChIKey: ILPYSGKMRQZGKT-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-9-methoxy-7-(3-methoxyphenyl)-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): 2.6739929
• LogD (pH = 7.4): 2.6740396
• Log P: 2.6740403
• 摩尔折射率: 117.3338 cm^3
• 极化性: 45.7648 Å^3
• 极化表面积: 74.03 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: 2.63
• LOG S: -4.14
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 3