N-(1,1-dioxo-1λ6-thian-4-yl)-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 853898
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S1(=O)(=O)CCC(N(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C)CC1
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N(C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C17H23N3O4S/c1-12-3-4-13(11-15(12)20-8-7-18-17(20)22)16(21)19(2)14-5-9-25(23,24)10-6-14/h3-4,11,14H,5-10H2,1-2H3,(H,18,22)
• InChIKey: LZCCSVLKUGEFDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N,4-dimethyl-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): -0.5549152
• LogD (pH = 7.4): -0.554915
• Log P: -0.554915
• 摩尔折射率: 95.3843 cm^3
• 极化性: 36.621136 Å^3
• 极化表面积: 86.79 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: 1
• Log P: -1.51
• LOG S: -1.89
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3