N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-hydroxypyrazine-2-carboxamide

• ChemBase编号: 730403
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: c1(C(=O)NCC2Cc3c(OC2)cccc3)ncc(nc1)O
• Canonical SMILES: Oc1cnc(cn1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C15H15N3O3/c19-14-8-16-12(7-17-14)15(20)18-6-10-5-11-3-1-2-4-13(11)21-9-10/h1-4,7-8,10H,5-6,9H2,(H,17,19)(H,18,20)
• InChIKey: NHFMXHUMPYWYKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-hydroxypyrazine-2-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-hydroxypyrazine-2-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-5-hydroxypyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.712298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0773933
• LogD (pH = 7.4): 1.0753398
• Log P: 1.0774196
• 摩尔折射率: 76.1137 cm^3
• 极化性: 28.926733 Å^3
• 极化表面积: 84.34 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: 2
• Log P: 1.4
• LOG S: -2.48
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 3