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

• ChemBase编号: 863268
• 分子式: C26H34N4O3S
• 平均质量: 482.63816
• 单一同位素质量: 482.23516197
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1c(c(OC)ccc1)OC)C)CC1OCCC1
• Canonical SMILES: COc1c(cccc1OC)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)C
• InChI: InChI=1S/C26H34N4O3S/c1-19-9-5-6-10-21(19)18-34-26-28-27-24(30(26)16-22-12-8-14-33-22)17-29(2)15-20-11-7-13-23(31-3)25(20)32-4/h5-7,9-11,13,22H,8,12,14-18H2,1-4H3
• InChIKey: VBETXFULEVDXHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.0984077
• LogD (pH = 7.4): 4.401245
• Log P: 4.4068666
• 摩尔折射率: 139.7243 cm^3
• 极化性: 53.30162 Å^3
• 极化表面积: 61.64 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: 2.45
• LOG S: -4.82
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 9