1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

• ChemBase编号: 497682
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(=O)[nH]c2c(o1)cc(NC(=O)NCCc1nc3c(c(n1)C)CCC3)cc2
• Canonical SMILES: O=C(Nc1ccc2c(c1)oc(=O)[nH]2)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C18H19N5O3/c1-10-12-3-2-4-13(12)22-16(20-10)7-8-19-17(24)21-11-5-6-14-15(9-11)26-18(25)23-14/h5-6,9H,2-4,7-8H2,1H3,(H,23,25)(H2,19,21,24)
• InChIKey: CXFYUMKFAFBXHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea
• IUPAC传统名: 1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-N'-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 9.519616
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0584266
• LogD (pH = 7.4): 2.055631
• Log P: 2.058806
• 摩尔折射率: 97.2365 cm^3
• 极化性: 35.429535 Å^3
• 极化表面积: 105.24 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: 5
• 质子供体: 3
• Log P: 2.27
• LOG S: -3.71
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 4