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

• ChemBase编号: 503648
• 分子式: C17H17ClN4O4
• 平均质量: 376.79428
• 单一同位素质量: 376.09383272
• SMILES: c1(n2c(nc1)CN(C(=O)Cc1c(cc3c(c1)OCCO3)Cl)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C17H17ClN4O4/c18-11-7-14-13(25-3-4-26-14)5-10(11)6-16(23)21-1-2-22-12(17(19)24)8-20-15(22)9-21/h5,7-8H,1-4,6,9H2,(H2,19,24)
• InChIKey: RCQYYFFZPJFOSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.872585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15799437
• LogD (pH = 7.4): -0.12983045
• Log P: -0.12945709
• 摩尔折射率: 93.5214 cm^3
• 极化性: 35.586433 Å^3
• 极化表面积: 99.68 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: 2.16
• LOG S: -3.79
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 3