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

• ChemBase编号: 335262
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: n1(c2cc(C(=O)N(Cc3c(ccc(c3)Cl)OCC)C)ccc2)cnnc1
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)c1cccc(c1)n1cnnc1)C)Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-3-26-18-8-7-16(20)9-15(18)11-23(2)19(25)14-5-4-6-17(10-14)24-12-21-22-13-24/h4-10,12-13H,3,11H2,1-2H3
• InChIKey: PMWPQOLJTZYMMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-N-methyl-3-(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): 2.6014698
• LogD (pH = 7.4): 2.6016037
• Log P: 2.6016057
• 摩尔折射率: 113.7236 cm^3
• 极化性: 38.86271 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: 2.45
• LOG S: -4.0
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6