1-methyl-3-(4-methyl-2-oxo-2H-chromen-7-yl)-1-(thian-4-yl)urea

• ChemBase编号: 855185
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: C(=O)(N(C1CCSCC1)C)Nc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C(N(C1CCSCC1)C)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C17H20N2O3S/c1-11-9-16(20)22-15-10-12(3-4-14(11)15)18-17(21)19(2)13-5-7-23-8-6-13/h3-4,9-10,13H,5-8H2,1-2H3,(H,18,21)
• InChIKey: QHSNVQLTNJRMLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(4-methyl-2-oxo-2H-chromen-7-yl)-1-(thian-4-yl)urea
• IUPAC传统名: 1-methyl-3-(4-methyl-2-oxochromen-7-yl)-1-(thian-4-yl)urea
• 别名: N-methyl-N'-(4-methyl-2-oxo-2H-chromen-7-yl)-N-(tetrahydro-2H-thiopyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.053507
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2869315
• LogD (pH = 7.4): 2.2869306
• Log P: 2.2869315
• 摩尔折射率: 93.6168 cm^3
• 极化性: 35.102856 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.86
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 2