4-({4-[1-propyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]furan-2-yl}methyl)morpholine

• ChemBase编号: 639914
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(c2cc(oc2)CN2CCOCC2)nc(nn1CCC)Cc1sccc1
• Canonical SMILES: CCCn1nc(nc1c1coc(c1)CN1CCOCC1)Cc1cccs1
• InChI: InChI=1S/C19H24N4O2S/c1-2-5-23-19(20-18(21-23)12-17-4-3-10-26-17)15-11-16(25-14-15)13-22-6-8-24-9-7-22/h3-4,10-11,14H,2,5-9,12-13H2,1H3
• InChIKey: AMHZAVVZSLGXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[1-propyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]furan-2-yl}methyl)morpholine
• IUPAC传统名: 4-({4-[2-propyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]furan-2-yl}methyl)morpholine
• 别名: 4-({4-[1-propyl-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]-2-furyl}methyl)morpholine

理论计算性质

Provided by Chembridge

• Log P: 2.47
• LOG S: -3.02
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 124.754 cm^3
• 极化性: 39.54912 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5567145
• LogD (pH = 7.4): 3.4518979
• Log P: 3.491692