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

• ChemBase编号: 345547
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: c12c(c(cc(c2)c2ccc(cc2)C)OC)OCCN(C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2OC)c1ccc(cc1)C
• InChI: InChI=1S/C20H23NO4/c1-14-4-6-15(7-5-14)16-10-17-12-21(19(22)13-23-2)8-9-25-20(17)18(11-16)24-3/h4-7,10-11H,8-9,12-13H2,1-3H3
• InChIKey: RAOMIQHSQXMOFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.770523
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6411946
• LogD (pH = 7.4): 2.6411946
• Log P: 2.6411946
• 摩尔折射率: 96.4601 cm^3
• 极化性: 38.446487 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -2.73
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2