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

• ChemBase编号: 731643
• 分子式: C12H20N4O3
• 平均质量: 268.3122
• 单一同位素质量: 268.15354052
• SMILES: n1c(onc1C)CN(C(=O)CCN1OCCCC1)C
• Canonical SMILES: O=C(N(Cc1onc(n1)C)C)CCN1CCCCO1
• InChI: InChI=1S/C12H20N4O3/c1-10-13-11(19-14-10)9-15(2)12(17)5-7-16-6-3-4-8-18-16/h3-9H2,1-2H3
• InChIKey: VXTGIYBNAPJKET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-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): -0.10157046
• LogD (pH = 7.4): -0.10108149
• Log P: -0.101075254
• 摩尔折射率: 70.061 cm^3
• 极化性: 26.558432 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: -1.02
• LOG S: -1.6
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5