N-methyl-5-{[methyl(2-phenylethyl)amino]methyl}-N-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 597173
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)N(CCC)C
• Canonical SMILES: CCCN(C(=O)c1noc(c1)CN(CCc1ccccc1)C)C
• InChI: InChI=1S/C18H25N3O2/c1-4-11-21(3)18(22)17-13-16(23-19-17)14-20(2)12-10-15-8-6-5-7-9-15/h5-9,13H,4,10-12,14H2,1-3H3
• InChIKey: MPGWHHLBVVTVHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[methyl(2-phenylethyl)amino]methyl}-N-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[methyl(2-phenylethyl)amino]methyl}-N-propyl-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-{[methyl(2-phenylethyl)amino]methyl}-N-propylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5279739
• LogD (pH = 7.4): 2.2515454
• Log P: 2.7754965
• 摩尔折射率: 93.0602 cm^3
• 极化性: 34.924885 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.54
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8