1-(5-oxo-1-propylpyrrolidin-3-yl)-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 862147
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)NC(=O)NC1CC(=O)N(C1)CCC)C)C
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)Nc1cc2c(cc1C)n(c(=O)n2C)C
• InChI: InChI=1S/C18H25N5O3/c1-5-6-23-10-12(8-16(23)24)19-17(25)20-13-9-15-14(7-11(13)2)21(3)18(26)22(15)4/h7,9,12H,5-6,8,10H2,1-4H3,(H2,19,20,25)
• InChIKey: YJMKDRSGMYMELR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-oxo-1-propylpyrrolidin-3-yl)-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-(5-oxo-1-propylpyrrolidin-3-yl)-3-(1,3,6-trimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• 别名: N-(5-oxo-1-propylpyrrolidin-3-yl)-N'-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.527718
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.99964845
• LogD (pH = 7.4): 0.99964815
• Log P: 0.99964845
• 摩尔折射率: 99.0776 cm^3
• 极化性: 36.801876 Å^3
• 极化表面积: 84.99 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: 3
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.05
• 极化表面积: 88.37 Å^2
• 可自由旋转的化学键: 4