(furan-3-ylmethyl)(methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 522974
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1cocc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)Cc1ccoc1
• InChI: InChI=1S/C22H28N4O2S/c1-17-6-3-4-7-19(17)16-29-22-24-23-21(26(22)13-20-8-5-10-28-20)14-25(2)12-18-9-11-27-15-18/h3-4,6-7,9,11,15,20H,5,8,10,12-14,16H2,1-2H3
• InChIKey: ZEGPCZJFGLBJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-3-ylmethyl)(methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: (furan-3-ylmethyl)(methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl]amine
• 别名: (3-furylmethyl)methyl{[5-[(2-methylbenzyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4139245
• LogD (pH = 7.4): 3.8526704
• Log P: 3.8624547
• 摩尔折射率: 119.3113 cm^3
• 极化性: 45.128754 Å^3
• 极化表面积: 56.32 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: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.71
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 9