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

• ChemBase编号: 791613
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)C1COc2c(C1)cccc2
• InChI: InChI=1S/C17H22N4O2/c1-12(2)21-11-18-19-16(21)9-20(3)17(22)14-8-13-6-4-5-7-15(13)23-10-14/h4-7,11-12,14H,8-10H2,1-3H3
• InChIKey: CYNGBCGZNBRPMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0347579
• LogD (pH = 7.4): 1.0348687
• Log P: 1.0348701
• 摩尔折射率: 89.308 cm^3
• 极化性: 33.51228 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.71
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4