N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide

• ChemBase编号: 455858
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: N1(C(=O)COc2c1cccc2)CCC(=O)N(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)CCN1C(=O)COc2c1cccc2)CC
• InChI: InChI=1S/C18H22N4O5/c1-3-21(10-16-19-15(11-25-2)20-27-16)17(23)8-9-22-13-6-4-5-7-14(13)26-12-18(22)24/h4-7H,3,8-12H2,1-2H3
• InChIKey: OBMCZOJWRRSDMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide
• IUPAC传统名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(3-oxo-2H-1,4-benzoxazin-4-yl)propanamide
• 别名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.40297732
• LogD (pH = 7.4): 0.40297732
• Log P: 0.40297732
• 摩尔折射率: 96.7227 cm^3
• 极化性: 36.604965 Å^3
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.48
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 8