5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 693433
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C18H21N5O3/c1-13-19-20-17(25-13)12-23(3)18(24)16-9-15(26-21-16)11-22(2)10-14-7-5-4-6-8-14/h4-9H,10-12H2,1-3H3
• InChIKey: WGPUJKKKZVBDTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0538307
• LogD (pH = 7.4): 0.34732386
• Log P: 0.509649
• 摩尔折射率: 98.3385 cm^3
• 极化性: 35.992683 Å^3
• 极化表面积: 88.5 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: 7
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.78
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 7