N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 748930
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1(c(nnc1)CCNC(=O)C1Cc2c(OC1)ccc(c2)OC)CC
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCCc1nncn1CC
• InChI: InChI=1S/C17H22N4O3/c1-3-21-11-19-20-16(21)6-7-18-17(22)13-8-12-9-14(23-2)4-5-15(12)24-10-13/h4-5,9,11,13H,3,6-8,10H2,1-2H3,(H,18,22)
• InChIKey: ISBOCPFBIJMTJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.101097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47379866
• LogD (pH = 7.4): 0.4739585
• Log P: 0.47396052
• 摩尔折射率: 91.1551 cm^3
• 极化性: 34.210793 Å^3
• 极化表面积: 78.27 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: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.39
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6