3-(2-methoxyethyl)-1-(4-methyl-2-oxo-2H-chromen-7-yl)-3-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 843723
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCOC)Nc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: COCCN(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)Cc1ccc(s1)C
• InChI: InChI=1S/C20H22N2O4S/c1-13-10-19(23)26-18-11-15(5-7-17(13)18)21-20(24)22(8-9-25-3)12-16-6-4-14(2)27-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,24)
• InChIKey: XHOWLZCOVZSOOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.007139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.670511
• LogD (pH = 7.4): 3.67051
• Log P: 3.670511
• 摩尔折射率: 106.766 cm^3
• 极化性: 39.806297 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.96
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6