1-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase编号: 447334
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: n1[nH]c(cn1)SCCNC(=O)Nc1cc2C(=O)CC(Oc2cc1)(CC)C
• Canonical SMILES: CCC1(C)CC(=O)c2c(O1)ccc(c2)NC(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C17H21N5O3S/c1-3-17(2)9-13(23)12-8-11(4-5-14(12)25-17)20-16(24)18-6-7-26-15-10-19-22-21-15/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,18,20,24)(H,19,21,22)
• InChIKey: WBPRNEDZJRYQKB-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-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea
• IUPAC传统名: 1-(2-ethyl-2-methyl-4-oxo-3H-1-benzopyran-6-yl)-3-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]urea
• 别名: N-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-chromen-6-yl)-N'-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]urea

理论计算性质

JChem

• Acid pKa: 7.5638742
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8382868
• LogD (pH = 7.4): 1.6223739
• Log P: 1.8419305
• 摩尔折射率: 101.4305 cm^3
• 极化性: 37.87404 Å^3
• 极化表面积: 109.0 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: 3
• Log P: 3.02
• LOG S: -4.52
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 6