3-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

• ChemBase编号: 461946
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c1(nnc(o1)C)CN(C(=O)Nc1cc2c(C(=O)CC2)cc1)C
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C15H16N4O3/c1-9-17-18-14(22-9)8-19(2)15(21)16-11-4-5-12-10(7-11)3-6-13(12)20/h4-5,7H,3,6,8H2,1-2H3,(H,16,21)
• InChIKey: CDTLKJCBNOTDHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea
• IUPAC传统名: 3-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-(1-oxo-2,3-dihydroinden-5-yl)urea
• 别名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-N'-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.79434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.090216935
• LogD (pH = 7.4): 0.090215325
• Log P: 0.090216994
• 摩尔折射率: 82.3647 cm^3
• 极化性: 29.566704 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.24
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3