N-butyl-3-(dimethyl-1H-1,2,4-triazol-1-yl)-N-(furan-2-ylmethyl)-2-methylpropanamide

• ChemBase编号: 739686
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1(nc(nc1C)C)CC(C(=O)N(Cc1occc1)CCCC)C
• Canonical SMILES: CCCCN(C(=O)C(Cn1nc(nc1C)C)C)Cc1ccco1
• InChI: InChI=1S/C17H26N4O2/c1-5-6-9-20(12-16-8-7-10-23-16)17(22)13(2)11-21-15(4)18-14(3)19-21/h7-8,10,13H,5-6,9,11-12H2,1-4H3
• InChIKey: KZZSQEHYZLIVRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-(dimethyl-1H-1,2,4-triazol-1-yl)-N-(furan-2-ylmethyl)-2-methylpropanamide
• IUPAC传统名: N-butyl-3-(dimethyl-1,2,4-triazol-1-yl)-N-(furan-2-ylmethyl)-2-methylpropanamide
• 别名: N-butyl-3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-(2-furylmethyl)-2-methylpropanamide

理论计算性质

JChem

• 极化性: 34.03089 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3677719
• LogD (pH = 7.4): 2.368699
• Log P: 2.368711
• 摩尔折射率: 101.0518 cm^3

Provided by Chembridge

• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.83