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

• ChemBase编号: 643492
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(n(cnn1)CCOC)CN(C(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)C1COc2c(C1)cccc2)C
• InChI: InChI=1S/C17H22N4O3/c1-20(10-16-19-18-12-21(16)7-8-23-2)17(22)14-9-13-5-3-4-6-15(13)24-11-14/h3-6,12,14H,7-11H2,1-2H3
• InChIKey: NTAHQSFUYCYOME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21439789
• LogD (pH = 7.4): 0.21451022
• Log P: 0.21451166
• 摩尔折射率: 91.1841 cm^3
• 极化性: 34.226704 Å^3
• 极化表面积: 69.48 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: 0
• Log P: 0.56
• LOG S: -2.09
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6