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

• ChemBase编号: 495790
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c12n(c(nn1)C)C(CN(C(=O)CN1Cc3c(OCC1)cccc3)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H23N5O2/c1-13-9-22(11-17-20-19-14(2)23(13)17)18(24)12-21-7-8-25-16-6-4-3-5-15(16)10-21/h3-6,13H,7-12H2,1-2H3
• InChIKey: GRCIZYBPLWCSTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-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-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}ethanone
• 别名: 4-[2-(3,5-dimethyl-5,6-dihydro[1,2,4]triazolo[4,3-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.83873767
• LogD (pH = 7.4): -0.01796951
• Log P: 0.014347964
• 摩尔折射率: 95.6929 cm^3
• 极化性: 36.156303 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.6
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 2