1-tert-butyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 589389
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: N1(C(=O)CC(C(=O)N(Cc2n(cnn2)CCOC)C)C1)C(C)(C)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)C1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C16H27N5O3/c1-16(2,3)21-9-12(8-14(21)22)15(23)19(4)10-13-18-17-11-20(13)6-7-24-5/h11-12H,6-10H2,1-5H3
• InChIKey: ORZNHGQMLUQKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3876075
• LogD (pH = 7.4): -1.387495
• Log P: -1.3874936
• 摩尔折射率: 91.7125 cm^3
• 极化性: 34.412636 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.14
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7