3-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 725575
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)NCCN1C(=O)NCC1)C)CC
• Canonical SMILES: Cc1cc2c(cc1NC(=O)NCCN1CCNC1=O)n(c(=O)n2CC)CC
• InChI: InChI=1S/C18H26N6O3/c1-4-23-14-10-12(3)13(11-15(14)24(5-2)18(23)27)21-16(25)19-6-8-22-9-7-20-17(22)26/h10-11H,4-9H2,1-3H3,(H,20,26)(H2,19,21,25)
• InChIKey: MKRIUJXCOLABDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC传统名: 3-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)-1-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.188096
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5544308
• LogD (pH = 7.4): 0.5544301
• Log P: 0.5544308
• 摩尔折射率: 103.0961 cm^3
• 极化性: 37.955513 Å^3
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.89
• LOG S: -3.54
• 极化表面积: 100.4 Å^2
• 可自由旋转的化学键: 6