7-[ethoxy(phenyl)methyl]-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 333909
• 分子式: C28H29N3O2
• 平均质量: 439.54876
• 单一同位素质量: 439.22597718
• SMILES: n1c(c(nc2c1cccc2)C)CN1Cc2cc(C(c3ccccc3)OCC)ccc2OCC1
• Canonical SMILES: CCOC(c1ccc2c(c1)CN(CCO2)Cc1nc2ccccc2nc1C)c1ccccc1
• InChI: InChI=1S/C28H29N3O2/c1-3-32-28(21-9-5-4-6-10-21)22-13-14-27-23(17-22)18-31(15-16-33-27)19-26-20(2)29-24-11-7-8-12-25(24)30-26/h4-14,17,28H,3,15-16,18-19H2,1-2H3
• InChIKey: FLPOVSSKSOZMTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[ethoxy(phenyl)methyl]-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[ethoxy(phenyl)methyl]-4-[(3-methylquinoxalin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[ethoxy(phenyl)methyl]-4-[(3-methyl-2-quinoxalinyl)methyl]-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): 3.9538305
• LogD (pH = 7.4): 4.8278666
• Log P: 4.865419
• 摩尔折射率: 129.7677 cm^3
• 极化性: 52.11331 Å^3
• 极化表面积: 47.48 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: 4.97
• LOG S: -5.27
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4