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

• ChemBase编号: 346130
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: n1c(onc1CCN(C(=O)CCN1OCCCC1)C)C(C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)CCN1CCCCO1
• InChI: InChI=1S/C15H26N4O3/c1-12(2)15-16-13(17-22-15)6-9-18(3)14(20)7-10-19-8-4-5-11-21-19/h12H,4-11H2,1-3H3
• InChIKey: LWSMPFUMQMKFEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1,2-oxazinan-2-yl)-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}propanamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-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): 1.2745659
• LogD (pH = 7.4): 1.2753268
• Log P: 1.2753365
• 摩尔折射率: 83.9618 cm^3
• 极化性: 32.04671 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: 0.97
• LOG S: -2.3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7