1-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one

• ChemBase编号: 484821
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: c12c(c(cc(c2)c2nc(OC)ccc2)OC)OCCN(C(=O)CCc2ccc(cc2)C)C1
• Canonical SMILES: COc1cccc(n1)c1cc2CN(CCOc2c(c1)OC)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C26H28N2O4/c1-18-7-9-19(10-8-18)11-12-25(29)28-13-14-32-26-21(17-28)15-20(16-23(26)30-2)22-5-4-6-24(27-22)31-3/h4-10,15-16H,11-14,17H2,1-3H3
• InChIKey: GPBAWPPHNFLFBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(6-methoxypyridin-2-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-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
• 别名: 9-methoxy-7-(6-methoxy-2-pyridinyl)-4-[3-(4-methylphenyl)propanoyl]-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): 4.698885
• LogD (pH = 7.4): 4.699185
• Log P: 4.6991887
• 摩尔折射率: 123.5774 cm^3
• 极化性: 48.985935 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.63
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4