N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 758550
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: c1(nnc(o1)CC)CN(C(=O)CCN1OCCCC1)CC
• Canonical SMILES: CCN(C(=O)CCN1CCCCO1)Cc1nnc(o1)CC
• InChI: InChI=1S/C14H24N4O3/c1-3-12-15-16-13(21-12)11-17(4-2)14(19)7-9-18-8-5-6-10-20-18/h3-11H2,1-2H3
• InChIKey: NHMJGEUNEULGPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47650078
• LogD (pH = 7.4): -0.47608003
• Log P: -0.47607467
• 摩尔折射率: 79.5623 cm^3
• 极化性: 30.215048 Å^3
• 极化表面积: 71.7 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: 0
• Log P: -0.09
• LOG S: -2.6
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7