1-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-3-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

• ChemBase编号: 784203
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12C(=O)CC(Oc1ccc(NC(=O)NCCCn1nncc1)c2)(CC)C
• Canonical SMILES: CCC1(C)CC(=O)c2c(O1)ccc(c2)NC(=O)NCCCn1nncc1
• InChI: InChI=1S/C18H23N5O3/c1-3-18(2)12-15(24)14-11-13(5-6-16(14)26-18)21-17(25)19-7-4-9-23-10-8-20-22-23/h5-6,8,10-11H,3-4,7,9,12H2,1-2H3,(H2,19,21,25)
• InChIKey: NRRNUGXVCNICGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-3-[3-(1H-1,2,3-triazol-1-yl)propyl]urea
• IUPAC传统名: 1-(2-ethyl-2-methyl-4-oxo-3H-1-benzopyran-6-yl)-3-[3-(1,2,3-triazol-1-yl)propyl]urea
• 别名: N-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-chromen-6-yl)-N'-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.811166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.567736
• LogD (pH = 7.4): 1.5677434
• Log P: 1.5677437
• 摩尔折射率: 109.2965 cm^3
• 极化性: 36.64328 Å^3
• 极化表面积: 98.14 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: 2
• Log P: 2.44
• LOG S: -3.89
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6