3-(1,2-oxazinan-2-yl)-N-[3-(pyridin-3-yloxy)propyl]propanamide

• ChemBase编号: 381288
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: N1(OCCCC1)CCC(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(CCN1CCCCO1)NCCCOc1cccnc1
• InChI: InChI=1S/C15H23N3O3/c19-15(6-10-18-9-1-2-12-21-18)17-8-4-11-20-14-5-3-7-16-13-14/h3,5,7,13H,1-2,4,6,8-12H2,(H,17,19)
• InChIKey: SWHNEEKRIBFEKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazinan-2-yl)-N-[3-(pyridin-3-yloxy)propyl]propanamide
• IUPAC传统名: 3-(1,2-oxazinan-2-yl)-N-[3-(pyridin-3-yloxy)propyl]propanamide
• 别名: 3-(1,2-oxazinan-2-yl)-N-[3-(pyridin-3-yloxy)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.435155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24354081
• LogD (pH = 7.4): -0.17388389
• Log P: -0.17290163
• 摩尔折射率: 79.2449 cm^3
• 极化性: 31.235947 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.82
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8