[(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl]({[5-(methoxymethyl)furan-2-yl]methyl})methylamine

• ChemBase编号: 631066
• 分子式: C25H27ClN4O3S
• 平均质量: 499.02488
• 单一同位素质量: 498.14923942
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)CN(Cc1oc(cc1)COC)C)c1cc(OC)ccc1
• Canonical SMILES: COCc1ccc(o1)CN(Cc1nnc(n1c1cccc(c1)OC)SCc1cccc(c1)Cl)C
• InChI: InChI=1S/C25H27ClN4O3S/c1-29(14-22-10-11-23(33-22)16-31-2)15-24-27-28-25(34-17-18-6-4-7-19(26)12-18)30(24)20-8-5-9-21(13-20)32-3/h4-13H,14-17H2,1-3H3
• InChIKey: KGRVJIHNZFQJQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl]({[5-(methoxymethyl)furan-2-yl]methyl})methylamine
• IUPAC传统名: [(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)methyl]({[5-(methoxymethyl)furan-2-yl]methyl})methylamine
• 别名: 1-[5-[(3-chlorobenzyl)thio]-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]-N-{[5-(methoxymethyl)-2-furyl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2491693
• LogD (pH = 7.4): 4.7388296
• Log P: 4.750555
• 摩尔折射率: 148.7024 cm^3
• 极化性: 53.297466 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: 3.64
• LOG S: -5.83
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 9