N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 629764
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(c(ccs1)C)CN(C(=O)CCCn1ncnc1)CCOC
• Canonical SMILES: COCCN(C(=O)CCCn1cncn1)Cc1sccc1C
• InChI: InChI=1S/C15H22N4O2S/c1-13-5-9-22-14(13)10-18(7-8-21-2)15(20)4-3-6-19-12-16-11-17-19/h5,9,11-12H,3-4,6-8,10H2,1-2H3
• InChIKey: GEEYOAHKZUBDET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-(2-methoxyethyl)-N-[(3-methyl-2-thienyl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4622082
• LogD (pH = 7.4): 1.4624503
• Log P: 1.4624534
• 摩尔折射率: 98.8773 cm^3
• 极化性: 32.93572 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.01
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9