1-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-3,3-bis(2-hydroxyethyl)urea

• ChemBase编号: 558357
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: c12C(=O)CC(Oc1ccc(NC(=O)N(CCO)CCO)c2)(CC)C
• Canonical SMILES: OCCN(C(=O)Nc1ccc2c(c1)C(=O)CC(O2)(C)CC)CCO
• InChI: InChI=1S/C17H24N2O5/c1-3-17(2)11-14(22)13-10-12(4-5-15(13)24-17)18-16(23)19(6-8-20)7-9-21/h4-5,10,20-21H,3,6-9,11H2,1-2H3,(H,18,23)
• InChIKey: AEHFAMPZRDLERG-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-bis(2-hydroxyethyl)urea
• IUPAC传统名: 1-(2-ethyl-2-methyl-4-oxo-3H-1-benzopyran-6-yl)-3,3-bis(2-hydroxyethyl)urea
• 别名: N'-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-chromen-6-yl)-N,N-bis(2-hydroxyethyl)urea

理论计算性质

JChem

• Acid pKa: 13.617496
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.50255084
• LogD (pH = 7.4): 0.5025506
• Log P: 0.50255084
• 摩尔折射率: 90.563 cm^3
• 极化性: 34.21558 Å^3
• 极化表面积: 99.1 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: 1.51
• LOG S: -2.94
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 6