5-hydroxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrazine-2-carboxamide

• ChemBase编号: 336660
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: c1(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)ncc(nc1)O
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cnc(cn1)O
• InChI: InChI=1S/C16H17N3O4/c1-22-12-3-2-11-4-10(9-23-14(11)5-12)6-19-16(21)13-7-18-15(20)8-17-13/h2-3,5,7-8,10H,4,6,9H2,1H3,(H,18,20)(H,19,21)
• InChIKey: VRFWRTNYIQTZST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.712298
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9197221
• LogD (pH = 7.4): 0.9176686
• Log P: 0.9197483
• 摩尔折射率: 82.5769 cm^3
• 极化性: 31.46957 Å^3
• 极化表面积: 93.57 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: 6
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.52
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 4