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

• ChemBase编号: 659770
• 分子式: C14H27N3O3
• 平均质量: 285.38248
• 单一同位素质量: 285.20524174
• SMILES: N1(OCCCC1)CCC(=O)NCCC1OCCN(C1)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)CCN1CCCCO1
• InChI: InChI=1S/C14H27N3O3/c1-16-9-11-19-13(12-16)4-6-15-14(18)5-8-17-7-2-3-10-20-17/h13H,2-12H2,1H3,(H,15,18)
• InChIKey: HHBQSBAOUQANNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.965899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4340515
• LogD (pH = 7.4): -0.94859797
• Log P: -0.73936766
• 摩尔折射率: 77.6134 cm^3
• 极化性: 30.721256 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.15
• LOG S: -1.61
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6