N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 863343
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(CNC(=O)CCN2OCCCC2)c2cnccc2)CCOCC1
• Canonical SMILES: O=C(NCC(c1cccnc1)N1CCOCC1)CCN1CCCCO1
• InChI: InChI=1S/C18H28N4O3/c23-18(5-8-22-7-1-2-11-25-22)20-15-17(16-4-3-6-19-14-16)21-9-12-24-13-10-21/h3-4,6,14,17H,1-2,5,7-13,15H2,(H,20,23)
• InChIKey: UJESWMZITKGTBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.527565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.66525733
• LogD (pH = 7.4): -0.29988328
• Log P: -0.29252672
• 摩尔折射率: 95.2037 cm^3
• 极化性: 37.56463 Å^3
• 极化表面积: 66.93 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: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.06
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7