9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-4-(pyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 825060
• 分子式: C25H24N4O3
• 平均质量: 428.48306
• 单一同位素质量: 428.18484065
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)c1nccnc1)C)cccc2OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)c1cnccn1)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C25H24N4O3/c1-16-11-20(28-24-19(16)5-4-6-21(24)30-2)17-12-18-15-29(23-14-26-7-8-27-23)9-10-32-25(18)22(13-17)31-3/h4-8,11-14H,9-10,15H2,1-3H3
• InChIKey: BHVYAWHQUULNCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-4-(pyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-4-(pyrazin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-4-pyrazin-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.023446
• LogD (pH = 7.4): 4.024475
• Log P: 4.0244884
• 摩尔折射率: 122.2462 cm^3
• 极化性: 49.125336 Å^3
• 极化表面积: 69.6 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: 6
• 质子供体: 0
• Log P: 3.26
• LOG S: -5.11
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 4