3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[4-(furan-2-yl)butan-2-yl]urea

• ChemBase编号: 428324
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)NC(=O)NC(CCc1occc1)C)C
• Canonical SMILES: CC(NC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)CCc1ccco1
• InChI: InChI=1S/C18H22N4O3/c1-12(6-8-14-5-4-10-25-14)19-17(23)20-13-7-9-15-16(11-13)22(3)18(24)21(15)2/h4-5,7,9-12H,6,8H2,1-3H3,(H2,19,20,23)
• InChIKey: PQMROONIMDVPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[4-(furan-2-yl)butan-2-yl]urea
• IUPAC传统名: 3-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-1-[4-(furan-2-yl)butan-2-yl]urea
• 别名: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N'-[3-(2-furyl)-1-methylpropyl]urea

理论计算性质

JChem

• Log P: 2.1418662
• 摩尔折射率: 95.5953 cm^3
• 极化性: 35.46689 Å^3
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.380375
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1418662
• LogD (pH = 7.4): 2.1418657

Provided by Chembridge

• Log P: 2.82
• LOG S: -4.11
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2