N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 422023
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)N(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)c1cc(=O)c2c(o1)cccc2)C
• InChI: InChI=1S/C16H16N4O3/c1-3-20-10-17-18-15(20)9-19(2)16(22)14-8-12(21)11-6-4-5-7-13(11)23-14/h4-8,10H,3,9H2,1-2H3
• InChIKey: PKFLXHPKTLBDAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-4-oxochromene-2-carboxamide
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.095682
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2366
• LogD (pH = 7.4): 0.23671693
• Log P: 0.23671848
• 摩尔折射率: 86.9649 cm^3
• 极化性: 31.513174 Å^3
• 极化表面积: 77.32 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: 5
• 质子供体: 0
• Log P: 0.11
• LOG S: -2.88
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4