4-benzyl-7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 742365
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)OC)OCCN(C2)Cc1ccccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccccc1)c1nc(C)cnc1C
• InChI: InChI=1S/C23H25N3O2/c1-16-13-24-17(2)22(25-16)19-11-20-15-26(14-18-7-5-4-6-8-18)9-10-28-23(20)21(12-19)27-3/h4-8,11-13H,9-10,14-15H2,1-3H3
• InChIKey: JIEOBYUHGVWRJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-benzyl-7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-benzyl-7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-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): 1.129687
• LogD (pH = 7.4): 2.7178435
• Log P: 3.0127194
• 摩尔折射率: 109.8041 cm^3
• 极化性: 44.00076 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: 3.86
• LOG S: -4.03
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3