methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl](quinoxalin-6-ylmethyl)amine

• ChemBase编号: 845112
• 分子式: C26H30N6OS
• 平均质量: 474.621
• 单一同位素质量: 474.22018061
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1cc2nccnc2cc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C26H30N6OS/c1-19-6-3-4-7-21(19)18-34-26-30-29-25(32(26)16-22-8-5-13-33-22)17-31(2)15-20-9-10-23-24(14-20)28-12-11-27-23/h3-4,6-7,9-12,14,22H,5,8,13,15-18H2,1-2H3
• InChIKey: WHSZEGVPWHKDFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl](quinoxalin-6-ylmethyl)amine
• IUPAC传统名: methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl](quinoxalin-6-ylmethyl)amine
• 别名: N-methyl-1-[5-[(2-methylbenzyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-N-(6-quinoxalinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2391477
• LogD (pH = 7.4): 4.0192266
• Log P: 4.048042
• 摩尔折射率: 138.1903 cm^3
• 极化性: 54.00761 Å^3
• 极化表面积: 68.96 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: 7
• 质子供体: 0
• Log P: 1.93
• LOG S: -4.92
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 9