1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea

• ChemBase编号: 701733
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)NCCc1nc(sc1)CC)c(c2)C
• Canonical SMILES: CCc1scc(n1)CCNC(=O)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C19H21N3O3S/c1-4-17-21-13(10-26-17)5-6-20-19(24)22-15-9-14-11(2)8-18(23)25-16(14)7-12(15)3/h7-10H,4-6H2,1-3H3,(H2,20,22,24)
• InChIKey: HEXXCNYJZANOJC-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-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
• IUPAC传统名: 1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.989946
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.247846
• LogD (pH = 7.4): 3.2493484
• Log P: 3.2493677
• 摩尔折射率: 102.374 cm^3
• 极化性: 38.159966 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.83
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5