8-methoxy-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 560987
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c1(nc([nH]n1)CNC(=O)C1Cc2c(OC1)c(OC)ccc2)c1nccnc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C18H18N6O3/c1-26-14-4-2-3-11-7-12(10-27-16(11)14)18(25)21-9-15-22-17(24-23-15)13-8-19-5-6-20-13/h2-6,8,12H,7,9-10H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: SPNDODLRIGXMOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.246816
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.71621925
• LogD (pH = 7.4): 0.6609318
• Log P: 0.7169751
• 摩尔折射率: 107.2262 cm^3
• 极化性: 37.265873 Å^3
• 极化表面积: 114.91 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: 7
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.49
• 极化表面积: 114.91 Å^2
• 可自由旋转的化学键: 5