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

• ChemBase编号: 650026
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: C(=O)(N(Cc1nccs1)CCO)Nc1cc2C(=O)CC(Oc2cc1)(CC)C
• Canonical SMILES: OCCN(C(=O)Nc1ccc2c(c1)C(=O)CC(O2)(C)CC)Cc1nccs1
• InChI: InChI=1S/C19H23N3O4S/c1-3-19(2)11-15(24)14-10-13(4-5-16(14)26-19)21-18(25)22(7-8-23)12-17-20-6-9-27-17/h4-6,9-10,23H,3,7-8,11-12H2,1-2H3,(H,21,25)
• InChIKey: RRVBADOMTBXOKP-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-hydroxyethyl)-3-(1,3-thiazol-2-ylmethyl)urea
• IUPAC传统名: 1-(2-ethyl-2-methyl-4-oxo-3H-1-benzopyran-6-yl)-3-(2-hydroxyethyl)-3-(1,3-thiazol-2-ylmethyl)urea
• 别名: N'-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-chromen-6-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.590042
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.648892
• LogD (pH = 7.4): 1.6490825
• Log P: 1.6490852
• 摩尔折射率: 103.4187 cm^3
• 极化性: 39.13282 Å^3
• 极化表面积: 91.76 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: 3.47
• LOG S: -5.0
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6