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

• ChemBase编号: 466842
• 分子式: C24H32N4O3S
• 平均质量: 456.60088
• 单一同位素质量: 456.2195119
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1oc(cc1)COC)C)CC1OCCC1
• Canonical SMILES: COCc1ccc(o1)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)C
• InChI: InChI=1S/C24H32N4O3S/c1-18-7-4-5-8-19(18)17-32-24-26-25-23(28(24)14-20-9-6-12-30-20)15-27(2)13-21-10-11-22(31-21)16-29-3/h4-5,7-8,10-11,20H,6,9,12-17H2,1-3H3
• InChIKey: MGMHQOSJKWAMTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.174567
• LogD (pH = 7.4): 3.5699272
• Log P: 3.5782337
• 摩尔折射率: 130.6334 cm^3
• 极化性: 49.503826 Å^3
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.74
• LOG S: -4.48
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 10