3-(dimethyl-1H-1,2,4-triazol-1-yl)-N,2-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide

• ChemBase编号: 423267
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(nc(nc1C)C)CC(C(=O)N(Cc1cc(no1)c1ccccc1)C)C
• Canonical SMILES: CC(C(=O)N(Cc1onc(c1)c1ccccc1)C)Cn1nc(nc1C)C
• InChI: InChI=1S/C19H23N5O2/c1-13(11-24-15(3)20-14(2)21-24)19(25)23(4)12-17-10-18(22-26-17)16-8-6-5-7-9-16/h5-10,13H,11-12H2,1-4H3
• InChIKey: VDRBPYHVHLIGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-N,2-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-N,2-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• 别名: 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N,2-dimethyl-N-[(3-phenyl-5-isoxazolyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4318428
• LogD (pH = 7.4): 2.4327729
• Log P: 2.4327848
• 摩尔折射率: 110.871 cm^3
• 极化性: 38.55971 Å^3
• 极化表面积: 77.05 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: 0.58
• LOG S: -2.27
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6