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

• ChemBase编号: 778433
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c2)c2ccc(cc2)C)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H25NO3/c1-15-6-8-16(9-7-15)18-12-19-14-23(22(24)17-4-3-5-17)10-11-26-21(19)20(13-18)25-2/h6-9,12-13,17H,3-5,10-11,14H2,1-2H3
• InChIKey: IKOVHJRTAVTMOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutanecarbonyl-9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclobutanecarbonyl-9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclobutylcarbonyl)-9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.039681
• LogD (pH = 7.4): 4.039681
• Log P: 4.039681
• 摩尔折射率: 102.0069 cm^3
• 极化性: 40.726254 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.49
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2