7-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 545373
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(n2c(nc1)CN(C(=O)CN1Cc3c(OCC1)cccc3)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H21N5O3/c19-18(25)14-9-20-16-11-22(5-6-23(14)16)17(24)12-21-7-8-26-15-4-2-1-3-13(15)10-21/h1-4,9H,5-8,10-12H2,(H2,19,25)
• InChIKey: CFXZSSFLBZNGFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7260531
• LogD (pH = 7.4): -0.83223224
• Log P: -0.7941987
• 摩尔折射率: 95.5731 cm^3
• 极化性: 36.298325 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.15
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 3