5-cyclopropyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 680146
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: c1(c(C2CC2)ocn1)C(=O)N[C@@H]1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1ncoc1C1CC1)N[C@H]1CCCc2c1cccc2
• InChI: InChI=1S/C17H18N2O2/c20-17(15-16(12-8-9-12)21-10-18-15)19-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,10,12,14H,3,5,7-9H2,(H,19,20)/t14-/m0/s1
• InChIKey: JVIUEJDDJAIOAN-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.819255
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7119005
• LogD (pH = 7.4): 2.711899
• Log P: 2.7119005
• 摩尔折射率: 79.508 cm^3
• 极化性: 30.023487 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.49
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 3