3-(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}urea

• ChemBase编号: 445418
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S1(=O)(=O)CC(NC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)(CC1)C
• Canonical SMILES: O=C(NC1(C)CCS(=O)(=O)C1)Nc1ccc(cc1)CC(=O)N1CCCC1
• InChI: InChI=1S/C18H25N3O4S/c1-18(8-11-26(24,25)13-18)20-17(23)19-15-6-4-14(5-7-15)12-16(22)21-9-2-3-10-21/h4-7H,2-3,8-13H2,1H3,(H2,19,20,23)
• InChIKey: OUXCNXOLJWTGOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}urea
• 别名: N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)-N'-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.519981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15429775
• LogD (pH = 7.4): -0.15429804
• Log P: -0.15429772
• 摩尔折射率: 100.1478 cm^3
• 极化性: 38.734543 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.45
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4