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

• ChemBase编号: 418870
• 分子式: C24H25ClN2O5
• 平均质量: 456.9187
• 单一同位素质量: 456.14519959
• SMILES: c1(CC(=O)N2Cc3c(c(cc(c4c(ccc(c4)Cl)OC)c3)OC)OCC2)c(onc1C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1c(C)noc1C)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C24H25ClN2O5/c1-14-19(15(2)32-26-14)12-23(28)27-7-8-31-24-17(13-27)9-16(10-22(24)30-4)20-11-18(25)5-6-21(20)29-3/h5-6,9-11H,7-8,12-13H2,1-4H3
• InChIKey: AEAQJPKIOGNKHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: 7-(5-chloro-2-methoxyphenyl)-4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-9-methoxy-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): 3.2780375
• LogD (pH = 7.4): 3.2780843
• Log P: 3.278085
• 摩尔折射率: 122.1386 cm^3
• 极化性: 47.64352 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: 2.92
• LOG S: -5.12
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 3