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

• ChemBase编号: 760173
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1c2c(ccc1)CCC2)CC
• Canonical SMILES: CCN(C(=O)Nc1cccc2c1CCC2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H24N4O2/c1-2-23(12-17-21-18(25-22-17)14-8-3-9-14)19(24)20-16-11-5-7-13-6-4-10-15(13)16/h5,7,11,14H,2-4,6,8-10,12H2,1H3,(H,20,24)
• InChIKey: OOUBETCVCRLHKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.464732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1632967
• LogD (pH = 7.4): 4.163296
• Log P: 4.1632967
• 摩尔折射率: 98.2012 cm^3
• 极化性: 35.94259 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 3.26
• LOG S: -4.47
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5