4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

• ChemBase编号: 838329
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: n1c(onc1CNC(=O)c1cc(N2C(=O)NCC2)c(cc1)C)C1OCCC1
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H21N5O4/c1-11-4-5-12(9-13(11)23-7-6-19-18(23)25)16(24)20-10-15-21-17(27-22-15)14-3-2-8-26-14/h4-5,9,14H,2-3,6-8,10H2,1H3,(H,19,25)(H,20,24)
• InChIKey: UDYWRUGXVNHNKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• 别名: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.427585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.993507
• LogD (pH = 7.4): 0.9935071
• Log P: 0.99350715
• 摩尔折射率: 97.5774 cm^3
• 极化性: 36.04797 Å^3
• 极化表面积: 109.59 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: 6
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.42
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5