{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(methyl)[(5-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 362761
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN(Cc1sc(cc1)C)C)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN(Cc1ccc(s1)C)C
• InChI: InChI=1S/C18H22N4OS/c1-14-4-6-17(24-14)11-21(2)9-15-5-7-18(23-3)16(8-15)10-22-13-19-12-20-22/h4-8,12-13H,9-11H2,1-3H3
• InChIKey: UZZBMWAYAYOLLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(methyl)[(5-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: {[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}(methyl)[(5-methylthiophen-2-yl)methyl]amine
• 别名: 1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-N-methyl-N-[(5-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55049354
• LogD (pH = 7.4): 2.2814753
• Log P: 3.506
• 摩尔折射率: 110.3128 cm^3
• 极化性: 37.17672 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.08
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7