7-(morpholin-4-ylmethyl)-4-(quinoxalin-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 337567
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c12CN(Cc3c4nccnc4ccc3)CCOc1ccc(c2)CN1CCOCC1
• Canonical SMILES: O1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1cccc2c1nccn2
• InChI: InChI=1S/C23H26N4O2/c1-2-19(23-21(3-1)24-6-7-25-23)16-27-10-13-29-22-5-4-18(14-20(22)17-27)15-26-8-11-28-12-9-26/h1-7,14H,8-13,15-17H2
• InChIKey: BKPOTQHRZXOWOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(morpholin-4-ylmethyl)-4-(quinoxalin-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(morpholin-4-ylmethyl)-4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(4-morpholinylmethyl)-4-(5-quinoxalinylmethyl)-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): -0.46812987
• LogD (pH = 7.4): 1.909016
• Log P: 2.3586483
• 摩尔折射率: 112.7171 cm^3
• 极化性: 45.202473 Å^3
• 极化表面积: 50.72 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: 2.62
• LOG S: -0.88
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4