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

• ChemBase编号: 604023
• 分子式: C23H30N4O4S
• 平均质量: 458.5737
• 单一同位素质量: 458.19877646
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1c(cc(c(c1)OC)OC)OC)C)C
• Canonical SMILES: COc1cc(OC)c(cc1CN(Cc1nnc(n1C)SCCOc1ccccc1)C)OC
• InChI: InChI=1S/C23H30N4O4S/c1-26(15-17-13-20(29-4)21(30-5)14-19(17)28-3)16-22-24-25-23(27(22)2)32-12-11-31-18-9-7-6-8-10-18/h6-10,13-14H,11-12,15-16H2,1-5H3
• InChIKey: AQBIUMCZYVOTFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)[(2,4,5-trimethoxyphenyl)methyl]amine
• IUPAC传统名: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)[(2,4,5-trimethoxyphenyl)methyl]amine
• 别名: N-methyl-1-{4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}-N-(2,4,5-trimethoxybenzyl)methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.830281
• LogD (pH = 7.4): 3.0766058
• Log P: 3.0808542
• 摩尔折射率: 128.9852 cm^3
• 极化性: 49.251606 Å^3
• 极化表面积: 70.87 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: 8
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.89
• 极化表面积: 70.87 Å^2
• 可自由旋转的化学键: 9