methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)(quinolin-6-ylmethyl)amine

• ChemBase编号: 584908
• 分子式: C23H25N5OS
• 平均质量: 419.5425
• 单一同位素质量: 419.17798145
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1cc2c(nccc2)cc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H25N5OS/c1-27(16-18-10-11-21-19(15-18)7-6-12-24-21)17-22-25-26-23(28(22)2)30-14-13-29-20-8-4-3-5-9-20/h3-12,15H,13-14,16-17H2,1-2H3
• InChIKey: MXDLWTJZGSJZCO-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)(quinolin-6-ylmethyl)amine
• IUPAC传统名: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)(quinolin-6-ylmethyl)amine
• 别名: N-methyl-1-{4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}-N-(6-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7594013
• LogD (pH = 7.4): 3.671131
• Log P: 3.7115226
• 摩尔折射率: 123.5169 cm^3
• 极化性: 48.33438 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.18
• LOG S: -4.7
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9