3-(2,5-dioxoimidazolidin-4-yl)-N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide

• ChemBase编号: 560184
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCc1nc2c(n1CC)cccc2
• Canonical SMILES: CCn1c(CCNC(=O)CCC2NC(=O)NC2=O)nc2c1cccc2
• InChI: InChI=1S/C17H21N5O3/c1-2-22-13-6-4-3-5-11(13)19-14(22)9-10-18-15(23)8-7-12-16(24)21-17(25)20-12/h3-6,12H,2,7-10H2,1H3,(H,18,23)(H2,20,21,24,25)
• InChIKey: IWSJYDVBVYUXTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[2-(1-ethyl-1,3-benzodiazol-2-yl)ethyl]propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[2-(1-ethyl-1H-benzimidazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.637239
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.08359782
• LogD (pH = 7.4): 0.078437544
• Log P: 0.08352103
• 摩尔折射率: 90.2441 cm^3
• 极化性: 35.89258 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.2
• LOG S: -3.19
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 7