7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-[(4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 649276
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)OC)OCCN(C2)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)C)c1nc(C)cnc1C
• InChI: InChI=1S/C24H27N3O2/c1-16-5-7-19(8-6-16)14-27-9-10-29-24-21(15-27)11-20(12-22(24)28-4)23-18(3)25-13-17(2)26-23/h5-8,11-13H,9-10,14-15H2,1-4H3
• InChIKey: XKJSUPVOUYXPSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-[(4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-4-(4-methylbenzyl)-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): 1.6488171
• LogD (pH = 7.4): 3.2341743
• Log P: 3.5261407
• 摩尔折射率: 114.8453 cm^3
• 极化性: 45.76686 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.62
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3