3-(dimethyl-1H-1,2,4-triazol-1-yl)-N-ethyl-2-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}propanamide

• ChemBase编号: 314751
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(nc(nc1C)C)CC(C(=O)N(Cc1cc(OCC=C)ccc1)CC)C
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)C(Cn1nc(nc1C)C)C)CC
• InChI: InChI=1S/C20H28N4O2/c1-6-11-26-19-10-8-9-18(12-19)14-23(7-2)20(25)15(3)13-24-17(5)21-16(4)22-24/h6,8-10,12,15H,1,7,11,13-14H2,2-5H3
• InChIKey: WRMRUXZXETWKIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-N-ethyl-2-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}propanamide
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-N-ethyl-2-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}propanamide
• 别名: N-[3-(allyloxy)benzyl]-3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-ethyl-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9334908
• LogD (pH = 7.4): 2.9344184
• Log P: 2.9344301
• 摩尔折射率: 115.1618 cm^3
• 极化性: 39.426556 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.5
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9