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

• ChemBase编号: 726386
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1oc(cc1)C)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)Cc1ccc(o1)C
• InChI: InChI=1S/C23H30N4O2S/c1-17-7-4-5-8-19(17)16-30-23-25-24-22(27(23)14-20-9-6-12-28-20)15-26(3)13-21-11-10-18(2)29-21/h4-5,7-8,10-11,20H,6,9,12-16H2,1-3H3
• InChIKey: HZKONGFDVPGAOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4781432
• LogD (pH = 7.4): 3.9701943
• Log P: 3.9820173
• 摩尔折射率: 124.3385 cm^3
• 极化性: 46.89471 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: 2.46
• LOG S: -5.03
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 9