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

• ChemBase编号: 723958
• 分子式: C21H27NO2
• 平均质量: 325.44458
• 单一同位素质量: 325.20417911
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)OC)OCCN(C2)CC(C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CC(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H27NO2/c1-15(2)13-22-9-10-24-21-19(14-22)11-18(12-20(21)23-4)17-7-5-16(3)6-8-17/h5-8,11-12,15H,9-10,13-14H2,1-4H3
• InChIKey: RAGOODIWLMRWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(4-methylphenyl)-4-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(4-methylphenyl)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-isobutyl-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): 2.0467565
• LogD (pH = 7.4): 3.8124506
• Log P: 4.832725
• 摩尔折射率: 99.4797 cm^3
• 极化性: 39.995228 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 5.89
• LOG S: -4.2
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 2