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

• ChemBase编号: 497703
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(n(cnn1)CCC)CNC(=O)C1Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: CCCn1cnnc1CNC(=O)C1COc2c(C1)cc(cc2)OC
• InChI: InChI=1S/C17H22N4O3/c1-3-6-21-11-19-20-16(21)9-18-17(22)13-7-12-8-14(23-2)4-5-15(12)24-10-13/h4-5,8,11,13H,3,6-7,9-10H2,1-2H3,(H,18,22)
• InChIKey: JQVKSVIVRUZNNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.957206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7593516
• LogD (pH = 7.4): 0.7594676
• Log P: 0.75947016
• 摩尔折射率: 90.9797 cm^3
• 极化性: 34.209858 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: 1.27
• LOG S: -2.69
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6