4-cyclobutanecarbonyl-9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 465548
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c2)c2c(OC)cccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCC1)c1ccccc1OC
• InChI: InChI=1S/C22H25NO4/c1-25-19-9-4-3-8-18(19)16-12-17-14-23(22(24)15-6-5-7-15)10-11-27-21(17)20(13-16)26-2/h3-4,8-9,12-13,15H,5-7,10-11,14H2,1-2H3
• InChIKey: GMLAABWZYGMZRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutanecarbonyl-9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclobutanecarbonyl-9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclobutylcarbonyl)-9-methoxy-7-(2-methoxyphenyl)-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): 3.3685882
• LogD (pH = 7.4): 3.3685884
• Log P: 3.3685884
• 摩尔折射率: 103.4289 cm^3
• 极化性: 41.467754 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: 2.83
• LOG S: -3.87
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2