1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(2-methoxyethyl)-3-(1,3-thiazol-2-ylmethyl)urea

• ChemBase编号: 746919
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: C(=O)(Nc1cc2c(oc(=O)cc2C)cc1C)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cc2c(C)cc(=O)oc2cc1C)Cc1nccs1
• InChI: InChI=1S/C19H21N3O4S/c1-12-9-18(23)26-16-8-13(2)15(10-14(12)16)21-19(24)22(5-6-25-3)11-17-20-4-7-27-17/h4,7-10H,5-6,11H2,1-3H3,(H,21,24)
• InChIKey: SYDYLYMHVPJRMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(2-methoxyethyl)-3-(1,3-thiazol-2-ylmethyl)urea
• IUPAC传统名: 1-(4,7-dimethyl-2-oxochromen-6-yl)-3-(2-methoxyethyl)-3-(1,3-thiazol-2-ylmethyl)urea
• 别名: N'-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.74727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3569562
• LogD (pH = 7.4): 2.3571467
• Log P: 2.3571494
• 摩尔折射率: 104.3964 cm^3
• 极化性: 38.96369 Å^3
• 极化表面积: 80.76 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: 1
• Log P: 3.02
• LOG S: -4.6
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6