3-(1,2-oxazinan-2-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide

• ChemBase编号: 404052
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(ncc(c1)CCNC(=O)CCN1OCCCC1)c1ccccc1
• Canonical SMILES: O=C(CCN1CCCCO1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H24N4O2/c23-18(9-12-21-11-4-5-13-24-21)19-10-8-16-14-20-22(15-16)17-6-2-1-3-7-17/h1-3,6-7,14-15H,4-5,8-13H2,(H,19,23)
• InChIKey: RJPSWEGIJZRCGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazinan-2-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(1,2-oxazinan-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]propanamide
• 别名: 3-(1,2-oxazinan-2-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.738489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4388932
• LogD (pH = 7.4): 1.439704
• Log P: 1.4397143
• 摩尔折射率: 93.7135 cm^3
• 极化性: 36.674915 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.38
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7