N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)quinoxaline-5-carboxamide

• ChemBase编号: 414882
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(C(=O)NCC2(Cn3c(ncc3)C)CC2)c2nccnc2ccc1
• Canonical SMILES: O=C(c1cccc2c1nccn2)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H19N5O/c1-13-19-9-10-23(13)12-18(5-6-18)11-22-17(24)14-3-2-4-15-16(14)21-8-7-20-15/h2-4,7-10H,5-6,11-12H2,1H3,(H,22,24)
• InChIKey: BSXSTLOPZHPKFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)quinoxaline-5-carboxamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)quinoxaline-5-carboxamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.563774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.041061968
• LogD (pH = 7.4): 0.72793716
• Log P: 0.97129536
• 摩尔折射率: 89.6292 cm^3
• 极化性: 35.543827 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.74
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5