[(3-ethoxy-4-methoxyphenyl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 453799
• 分子式: C20H30N4O3S
• 平均质量: 406.5422
• 单一同位素质量: 406.20386184
• SMILES: n1(c(nnc1SC)CN(Cc1cc(c(cc1)OC)OCC)C)CC1OCCC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN(Cc1nnc(n1CC1CCCO1)SC)C
• InChI: InChI=1S/C20H30N4O3S/c1-5-26-18-11-15(8-9-17(18)25-3)12-23(2)14-19-21-22-20(28-4)24(19)13-16-7-6-10-27-16/h8-9,11,16H,5-7,10,12-14H2,1-4H3
• InChIKey: WCVNUYQHQXLRCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethoxy-4-methoxyphenyl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(3-ethoxy-4-methoxyphenyl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: (3-ethoxy-4-methoxybenzyl)methyl{[5-(methylthio)-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): 1.9742023
• LogD (pH = 7.4): 2.610695
• Log P: 2.629558
• 摩尔折射率: 114.7699 cm^3
• 极化性: 43.792805 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.96
• LOG S: -3.12
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 6