N-(oxolan-2-ylmethyl)-N-(3-phenylprop-2-yn-1-yl)pyrazine-2-carboxamide

• ChemBase编号: 337768
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: C(=O)(N(CC1OCCC1)CC#Cc1ccccc1)c1nccnc1
• Canonical SMILES: O=C(c1cnccn1)N(CC1CCCO1)CC#Cc1ccccc1
• InChI: InChI=1S/C19H19N3O2/c23-19(18-14-20-10-11-21-18)22(15-17-9-5-13-24-17)12-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-11,14,17H,5,9,12-13,15H2
• InChIKey: QAJWTJNMSCIGAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(3-phenylprop-2-yn-1-yl)pyrazine-2-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(3-phenylprop-2-yn-1-yl)pyrazine-2-carboxamide
• 别名: N-(3-phenyl-2-propyn-1-yl)-N-(tetrahydro-2-furanylmethyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8386496
• LogD (pH = 7.4): 1.8386499
• Log P: 1.8386499
• 摩尔折射率: 88.7432 cm^3
• 极化性: 34.560677 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -3.44
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6