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

• ChemBase编号: 518912
• 分子式: C25H32N4O2S
• 平均质量: 452.61218
• 单一同位素质量: 452.22459728
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1cc(OC)ccc1)C)CC1OCCC1
• Canonical SMILES: COc1cccc(c1)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)C
• InChI: InChI=1S/C25H32N4O2S/c1-19-8-4-5-10-21(19)18-32-25-27-26-24(29(25)16-23-12-7-13-31-23)17-28(2)15-20-9-6-11-22(14-20)30-3/h4-6,8-11,14,23H,7,12-13,15-18H2,1-3H3
• InChIKey: KHLFNSSUBINTMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methoxyphenyl)methyl](methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: [(3-methoxyphenyl)methyl](methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl]amine
• 别名: (3-methoxybenzyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.825554
• LogD (pH = 7.4): 4.540664
• Log P: 4.564538
• 摩尔折射率: 133.2611 cm^3
• 极化性: 50.78532 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.63
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9