N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 483125
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S1(=O)(=O)CC(N(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)CC)CC1
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)N1CCNC1=O)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H23N3O4S/c1-3-19(14-6-9-25(23,24)11-14)16(21)13-5-4-12(2)15(10-13)20-8-7-18-17(20)22/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,18,22)
• InChIKey: ACUSKMKDKMNWRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25806692
• LogD (pH = 7.4): -0.25806677
• Log P: -0.25806677
• 摩尔折射率: 94.8539 cm^3
• 极化性: 36.6211 Å^3
• 极化表面积: 86.79 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: 1
• Log P: -1.32
• LOG S: -2.05
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4