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

• ChemBase编号: 487833
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Nc1cc2oc(=O)cc(c2cc1)C)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)C)C
• InChI: InChI=1S/C19H21N3O3S/c1-10-8-17(23)25-16-9-14(6-7-15(10)16)21-19(24)22(5)11(2)18-12(3)26-13(4)20-18/h6-9,11H,1-5H3,(H,21,24)
• InChIKey: VPPGPYKNDVDAPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-methyl-1-(4-methyl-2-oxo-2H-chromen-7-yl)urea
• IUPAC传统名: 3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-methyl-1-(4-methyl-2-oxochromen-7-yl)urea
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-N'-(4-methyl-2-oxo-2H-chromen-7-yl)urea

理论计算性质

JChem

• Acid pKa: 13.017203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.233421
• LogD (pH = 7.4): 3.2366564
• Log P: 3.2366989
• 摩尔折射率: 102.4534 cm^3
• 极化性: 38.15536 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.45
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3