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

• ChemBase编号: 580020
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)Cc1nc[nH]c1)C)cccc2OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1c[nH]cn1)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C25H26N4O3/c1-16-9-21(28-24-20(16)5-4-6-22(24)30-2)17-10-18-13-29(14-19-12-26-15-27-19)7-8-32-25(18)23(11-17)31-3/h4-6,9-12,15H,7-8,13-14H2,1-3H3,(H,26,27)
• InChIKey: HVZBGUYUPZZFIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908467
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.82669
• LogD (pH = 7.4): 3.6172166
• Log P: 3.6617305
• 摩尔折射率: 122.7932 cm^3
• 极化性: 49.970173 Å^3
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.24
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 5