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

• ChemBase编号: 545279
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N(C1CCCc2c1cccc2)C)Cc1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-26(16-18-9-4-3-5-10-18)17-20-15-22(25-29-20)24(28)27(2)23-14-8-12-19-11-6-7-13-21(19)23/h3-7,9-11,13,15,23H,8,12,14,16-17H2,1-2H3
• InChIKey: NDUOHILYEOTKGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7573195
• LogD (pH = 7.4): 4.158455
• Log P: 4.320771
• 摩尔折射率: 115.827 cm^3
• 极化性: 43.787872 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.36
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6