N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 425029
• 分子式: C13H24N2O4
• 平均质量: 272.34066
• 单一同位素质量: 272.17360726
• SMILES: N([C@@H]1[C@@H](O)COC1)(C(=O)CCN1OCCCC1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C13H24N2O4/c1-2-15(11-9-18-10-12(11)16)13(17)5-7-14-6-3-4-8-19-14/h11-12,16H,2-10H2,1H3/t11-,12-/m0/s1
• InChIKey: VMMFPNJUEWQSKR-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.726446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8683411
• LogD (pH = 7.4): -0.86782956
• Log P: -0.8678228
• 摩尔折射率: 70.3367 cm^3
• 极化性: 28.01052 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.36
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5