3-(dimethyl-1,2-oxazol-4-yl)-1-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)urea

• ChemBase编号: 407707
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(c(onc1C)C)NC(=O)NCC1CN(C/C(=C/CC)/C)CC1
• Canonical SMILES: CC/C=C(/CN1CCC(C1)CNC(=O)Nc1c(C)noc1C)\C
• InChI: InChI=1S/C17H28N4O2/c1-5-6-12(2)10-21-8-7-15(11-21)9-18-17(22)19-16-13(3)20-23-14(16)4/h6,15H,5,7-11H2,1-4H3,(H2,18,19,22)/b12-6+
• InChIKey: VLWWAHXZRGNZKV-WUXMJOGZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)urea
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)urea
• 别名: N-(3,5-dimethylisoxazol-4-yl)-N'-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 10.80847
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5764691
• LogD (pH = 7.4): -0.05139425
• Log P: 1.5704916
• 摩尔折射率: 94.9661 cm^3
• 极化性: 34.8328 Å^3
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.79
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 6