3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase编号: 614227
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(C(C2CC2)NC(=O)Nc2cc(N3C(=O)OCC3)ccc2)n(ccn1)C
• Canonical SMILES: O=C(NC(c1nccn1C)C1CC1)Nc1cccc(c1)N1CCOC1=O
• InChI: InChI=1S/C18H21N5O3/c1-22-8-7-19-16(22)15(12-5-6-12)21-17(24)20-13-3-2-4-14(11-13)23-9-10-26-18(23)25/h2-4,7-8,11-12,15H,5-6,9-10H2,1H3,(H2,20,21,24)
• InChIKey: NLZCLPXTDNDBOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC传统名: 3-[cyclopropyl(1-methylimidazol-2-yl)methyl]-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-N'-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.199086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0399927
• LogD (pH = 7.4): 1.5311743
• Log P: 1.5460085
• 摩尔折射率: 95.6063 cm^3
• 极化性: 36.0389 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.17
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5