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

• ChemBase编号: 514128
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: n1c(noc1CN(C(=O)CCc1c(ncs1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccc1)C)CCc1scnc1C
• InChI: InChI=1S/C17H18N4O2S/c1-12-14(24-11-18-12)8-9-16(22)21(2)10-15-19-17(20-23-15)13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3
• InChIKey: WNDONEYJDDLAOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7150335
• LogD (pH = 7.4): 2.7154083
• Log P: 2.715413
• 摩尔折射率: 103.287 cm^3
• 极化性: 35.277393 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.71
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6