1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 591288
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c12n(cnc2)CCN(C(=O)CN2Cc3c(OCC2)cccc3)C1
• Canonical SMILES: O=C(N1CCn2c(C1)cnc2)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H20N4O2/c22-17(20-5-6-21-13-18-9-15(21)11-20)12-19-7-8-23-16-4-2-1-3-14(16)10-19/h1-4,9,13H,5-8,10-12H2
• InChIKey: IOFQWYQXYOHGJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}ethanone
• 别名: 4-[2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1657696
• LogD (pH = 7.4): 0.20624904
• Log P: 0.28199455
• 摩尔折射率: 87.1677 cm^3
• 极化性: 33.420307 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.14
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2