N-[2-(pyrazin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 656156
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: C1(C(=O)NCCc2nccnc2)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1cnccn1
• InChI: InChI=1S/C16H17N3O2/c20-16(19-6-5-14-10-17-7-8-18-14)13-9-12-3-1-2-4-15(12)21-11-13/h1-4,7-8,10,13H,5-6,9,11H2,(H,19,20)
• InChIKey: GHMLPUUADLNTSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrazin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(pyrazin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(2-pyrazin-2-ylethyl)chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.963355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70302564
• LogD (pH = 7.4): 0.70303
• Log P: 0.70303005
• 摩尔折射率: 77.7126 cm^3
• 极化性: 30.333767 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.79
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4