3-(azocan-1-yl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]propanamide

• ChemBase编号: 367526
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: N1=C(CC(O1)CNC(=O)CCN1CCCCCCC1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)CCN1CCCCCCC1
• InChI: InChI=1S/C16H29N3O2/c1-2-14-12-15(21-18-14)13-17-16(20)8-11-19-9-6-4-3-5-7-10-19/h15H,2-13H2,1H3,(H,17,20)
• InChIKey: YQGPBXNXURKOQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-(azocan-1-yl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]propanamide
• 别名: 3-azocan-1-yl-N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]propanamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.57167447
• Log P: 2.0822425
• 摩尔折射率: 83.8022 cm^3
• 极化性: 32.896866 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.9601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4024646

Provided by Chembridge

• Log P: 2.86
• LOG S: -3.8
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1