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

• ChemBase编号: 422612
• 分子式: C23H30N4O3S
• 平均质量: 442.5743
• 单一同位素质量: 442.20386184
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1cc(c(cc1)OC)OCC)C)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN(Cc1nnc(n1C)SCCOc1ccccc1)C
• InChI: InChI=1S/C23H30N4O3S/c1-5-29-21-15-18(11-12-20(21)28-4)16-26(2)17-22-24-25-23(27(22)3)31-14-13-30-19-9-7-6-8-10-19/h6-12,15H,5,13-14,16-17H2,1-4H3
• InChIKey: UQHDPANLFGSWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethoxy-4-methoxyphenyl)methyl](methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: [(3-ethoxy-4-methoxyphenyl)methyl](methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: (3-ethoxy-4-methoxybenzyl)methyl({4-methyl-5-[(2-phenoxyethyl)thio]-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): 2.9363465
• LogD (pH = 7.4): 3.5762708
• Log P: 3.5953333
• 摩尔折射率: 127.2706 cm^3
• 极化性: 48.56918 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.36
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 9