N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 593306
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C20H24N4O4/c25-19(21-7-9-24-10-8-22-20(24)26)18-12-17(28-23-18)13-27-16-6-5-14-3-1-2-4-15(14)11-16/h5-6,11-12H,1-4,7-10,13H2,(H,21,25)(H,22,26)
• InChIKey: JBFGSCCPVHLUAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.073769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7011594
• LogD (pH = 7.4): 1.7011514
• Log P: 1.7011595
• 摩尔折射率: 103.4333 cm^3
• 极化性: 38.641247 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.41
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7