N-(5-carbamoyl-2-methylphenyl)-4-(1,1-dioxo-1λ6-thiolan-3-yl)piperazine-1-carboxamide

• ChemBase编号: 627265
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S1(=O)(=O)CC(N2CCN(C(=O)Nc3cc(C(=O)N)ccc3C)CC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCS(=O)(=O)C1)Nc1cc(ccc1C)C(=O)N
• InChI: InChI=1S/C17H24N4O4S/c1-12-2-3-13(16(18)22)10-15(12)19-17(23)21-7-5-20(6-8-21)14-4-9-26(24,25)11-14/h2-3,10,14H,4-9,11H2,1H3,(H2,18,22)(H,19,23)
• InChIKey: CUFQNYRZZRIULY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-carbamoyl-2-methylphenyl)-4-(1,1-dioxo-1λ^6-thiolan-3-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(5-carbamoyl-2-methylphenyl)-4-(1,1-dioxo-1λ^6-thiolan-3-yl)piperazine-1-carboxamide
• 别名: N-[5-(aminocarbonyl)-2-methylphenyl]-4-(1,1-dioxidotetrahydro-3-thienyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.196274
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.84636986
• LogD (pH = 7.4): -0.6864454
• Log P: -0.68397236
• 摩尔折射率: 100.1118 cm^3
• 极化性: 38.15196 Å^3
• 极化表面积: 112.81 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: 5
• 质子供体: 2
• Log P: -0.98
• LOG S: -2.45
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 3