1-(6-chloro-2-methylpyridin-3-yl)-3-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]urea

• ChemBase编号: 546492
• 分子式: C12H16ClN3O3S
• 平均质量: 317.79174
• 单一同位素质量: 317.06009007
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2c(nc(cc2)Cl)C)CC1
• Canonical SMILES: O=C(Nc1ccc(nc1C)Cl)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H16ClN3O3S/c1-8-10(2-3-11(13)15-8)16-12(17)14-6-9-4-5-20(18,19)7-9/h2-3,9H,4-7H2,1H3,(H2,14,16,17)
• InChIKey: IEUMCITXQIUFEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloro-2-methylpyridin-3-yl)-3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]urea
• IUPAC传统名: 1-(6-chloro-2-methylpyridin-3-yl)-3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]urea
• 别名: N-(6-chloro-2-methylpyridin-3-yl)-N'-[(1,1-dioxidotetrahydro-3-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.423991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26337942
• LogD (pH = 7.4): -0.26336566
• Log P: -0.2633615
• 摩尔折射率: 78.7433 cm^3
• 极化性: 30.083546 Å^3
• 极化表面积: 88.16 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: 2
• Log P: 0.67
• LOG S: -2.09
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 3