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

• ChemBase编号: 459844
• 分子式: C27H31N5OS
• 平均质量: 473.63294
• 单一同位素质量: 473.22493164
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1c2c(ncc1)cccc2)C)CC1OCCC1
• Canonical SMILES: CN(Cc1ccnc2c1cccc2)Cc1nnc(n1CC1CCCO1)SCc1ccccc1C
• InChI: InChI=1S/C27H31N5OS/c1-20-8-3-4-9-22(20)19-34-27-30-29-26(32(27)17-23-10-7-15-33-23)18-31(2)16-21-13-14-28-25-12-6-5-11-24(21)25/h3-6,8-9,11-14,23H,7,10,15-19H2,1-2H3
• InChIKey: FQMDFGLRXOZNRM-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](quinolin-4-ylmethyl)amine
• IUPAC传统名: methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl](quinolin-4-ylmethyl)amine
• 别名: N-methyl-1-[5-[(2-methylbenzyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-N-(4-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7690752
• LogD (pH = 7.4): 4.819181
• Log P: 4.8798637
• 摩尔折射率: 140.7192 cm^3
• 极化性: 54.914642 Å^3
• 极化表面积: 56.07 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: 2.68
• LOG S: -5.25
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9