N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 608510
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCC)ccc1)C(Cn1ncnc1)C
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)C(Cn1cncn1)C)C1CC1
• InChI: InChI=1S/C18H24N4O2/c1-3-24-17-6-4-5-15(9-17)11-22(16-7-8-16)18(23)14(2)10-21-13-19-12-20-21/h4-6,9,12-14,16H,3,7-8,10-11H2,1-2H3
• InChIKey: VHXWALZKNLZEMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-cyclopropyl-N-(3-ethoxybenzyl)-2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0019107
• LogD (pH = 7.4): 2.0021493
• Log P: 2.0021524
• 摩尔折射率: 104.1452 cm^3
• 极化性: 35.420925 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 2.2
• LOG S: -3.48
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8