N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 695718
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: n1(cnnc1)c1ccc(C(=O)N(Cc2c(ccc(c2)Cl)OC)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)n1cnnc1)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C19H19ClN4O2/c1-3-23(11-15-10-16(20)6-9-18(15)26-2)19(25)14-4-7-17(8-5-14)24-12-21-22-13-24/h4-10,12-13H,3,11H2,1-2H3
• InChIKey: NWQFEGYCDFSBPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N-ethyl-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6014695
• LogD (pH = 7.4): 2.6016037
• Log P: 2.6016057
• 摩尔折射率: 113.7236 cm^3
• 极化性: 38.862392 Å^3
• 极化表面积: 60.25 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: 2.65
• LOG S: -4.17
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6