7-(morpholin-4-ylmethyl)-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 667710
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1(c(CN2Cc3c(OCC2)ccc(c3)CN2CCOCC2)ccc1)c1ncccc1
• Canonical SMILES: O1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C24H28N4O2/c1-2-8-25-24(5-1)28-9-3-4-22(28)19-27-12-15-30-23-7-6-20(16-21(23)18-27)17-26-10-13-29-14-11-26/h1-9,16H,10-15,17-19H2
• InChIKey: UGPPYXMZQUYCRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(morpholin-4-ylmethyl)-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(morpholin-4-ylmethyl)-4-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(4-morpholinylmethyl)-4-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-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): 0.8338953
• LogD (pH = 7.4): 3.0327394
• Log P: 3.2911208
• 摩尔折射率: 129.1112 cm^3
• 极化性: 45.868645 Å^3
• 极化表面积: 42.76 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: 0
• Log P: 3.21
• LOG S: -1.26
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 5