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

• ChemBase编号: 726231
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(n(cnn1)CCC)CN(C(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: CCCn1cnnc1CN(C(=O)C1COc2c(C1)cccc2)C
• InChI: InChI=1S/C17H22N4O2/c1-3-8-21-12-18-19-16(21)10-20(2)17(22)14-9-13-6-4-5-7-15(13)23-11-14/h4-7,12,14H,3,8-11H2,1-2H3
• InChIKey: WUMAVRFURJFFFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1406995
• LogD (pH = 7.4): 1.140816
• Log P: 1.1408175
• 摩尔折射率: 89.4132 cm^3
• 极化性: 33.51246 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.87
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5