3-methyl-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

• ChemBase编号: 540481
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)OCC1)c1c(NC(=O)N(Cc2n[nH]c3c2CCCC3)C)cccc1
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C19H23N5O3/c1-23(12-16-13-6-2-3-7-14(13)21-22-16)18(25)20-15-8-4-5-9-17(15)24-10-11-27-19(24)26/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,20,25)(H,21,22)
• InChIKey: NSSDXSYLDZDPMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• IUPAC传统名: 3-methyl-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• 别名: N-methyl-N'-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.1395855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2006705
• LogD (pH = 7.4): 2.2007732
• Log P: 2.2007823
• 摩尔折射率: 102.3161 cm^3
• 极化性: 37.792473 Å^3
• 极化表面积: 90.56 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: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.73
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4