1-[9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one

• ChemBase编号: 489748
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: c12c(c(cc(c2)c2cnccc2)OC)OCCN(C(=O)CCc2ccc(cc2)C)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCc1ccc(cc1)C)c1cccnc1
• InChI: InChI=1S/C25H26N2O3/c1-18-5-7-19(8-6-18)9-10-24(28)27-12-13-30-25-22(17-27)14-21(15-23(25)29-2)20-4-3-11-26-16-20/h3-8,11,14-16H,9-10,12-13,17H2,1-2H3
• InChIKey: USBPCOUBRMSPGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
• 别名: 9-methoxy-4-[3-(4-methylphenyl)propanoyl]-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8172092
• LogD (pH = 7.4): 3.8757389
• Log P: 3.8765523
• 摩尔折射率: 117.1727 cm^3
• 极化性: 46.478363 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.95
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4