N-[(5-chloro-2-propoxyphenyl)methyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 331540
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: n1(c(nnc1)CCC(=O)NCc1c(ccc(c1)Cl)OCCC)C
• Canonical SMILES: CCCOc1ccc(cc1CNC(=O)CCc1nncn1C)Cl
• InChI: InChI=1S/C16H21ClN4O2/c1-3-8-23-14-5-4-13(17)9-12(14)10-18-16(22)7-6-15-20-19-11-21(15)2/h4-5,9,11H,3,6-8,10H2,1-2H3,(H,18,22)
• InChIKey: GYGHOKIMRUDENO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-propoxyphenyl)methyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-[(5-chloro-2-propoxyphenyl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
• 别名: N-(5-chloro-2-propoxybenzyl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.5154915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5326641
• LogD (pH = 7.4): 1.5328358
• Log P: 1.532838
• 摩尔折射率: 91.3318 cm^3
• 极化性: 34.28807 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 1.89
• LOG S: -3.27
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8