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

• ChemBase编号: 329128
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)OC)OCCN(C2)Cc1c2c(nccc2)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccc2c1cccn2)c1nc(C)cnc1C
• InChI: InChI=1S/C26H26N4O2/c1-17-14-28-18(2)25(29-17)20-12-21-16-30(10-11-32-26(21)24(13-20)31-3)15-19-6-4-8-23-22(19)7-5-9-27-23/h4-9,12-14H,10-11,15-16H2,1-3H3
• InChIKey: XIWZAFNZQJSUSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(quinolin-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(quinolin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-4-(5-quinolinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.97819686
• LogD (pH = 7.4): 2.6873605
• Log P: 3.1703742
• 摩尔折射率: 123.7254 cm^3
• 极化性: 50.65079 Å^3
• 极化表面积: 60.37 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: 3.75
• LOG S: -4.5
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 3