N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methyl-2-oxo-2H-chromen-6-yl)oxy]propanamide

• ChemBase编号: 837914
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: n1c(onc1C)CN(C(=O)C(Oc1cc2c(cc(=O)oc2cc1)C)C)C
• Canonical SMILES: O=C(N(Cc1onc(n1)C)C)C(Oc1ccc2c(c1)c(C)cc(=O)o2)C
• InChI: InChI=1S/C18H19N3O5/c1-10-7-17(22)25-15-6-5-13(8-14(10)15)24-11(2)18(23)21(4)9-16-19-12(3)20-26-16/h5-8,11H,9H2,1-4H3
• InChIKey: TXOCLNMMQLUPPY-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]-2-[(4-methyl-2-oxo-2H-chromen-6-yl)oxy]propanamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methyl-2-oxochromen-6-yl)oxy]propanamide
• 别名: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methyl-2-oxo-2H-chromen-6-yl)oxy]propanamide

理论计算性质

JChem

• Acid pKa: 17.243773
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7557436
• LogD (pH = 7.4): 1.7557436
• Log P: 1.7557436
• 摩尔折射率: 93.668 cm^3
• 极化性: 35.18266 Å^3
• 极化表面积: 94.76 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: 7
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.82
• 极化表面积: 98.67 Å^2
• 可自由旋转的化学键: 5