3-(2-methoxyphenyl)-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)propanamide

• ChemBase编号: 533663
• 分子式: C20H28N4O3S
• 平均质量: 404.52632
• 单一同位素质量: 404.18821178
• SMILES: n1(c(nnc1CCNC(=O)CCc1c(OC)cccc1)SCC1OCCC1)C
• Canonical SMILES: COc1ccccc1CCC(=O)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C20H28N4O3S/c1-24-18(22-23-20(24)28-14-16-7-5-13-27-16)11-12-21-19(25)10-9-15-6-3-4-8-17(15)26-2/h3-4,6,8,16H,5,7,9-14H2,1-2H3,(H,21,25)
• InChIKey: GMOHKBDAPIRQIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)propanamide
• IUPAC传统名: 3-(2-methoxyphenyl)-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)propanamide
• 别名: 3-(2-methoxyphenyl)-N-(2-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.226783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9653467
• LogD (pH = 7.4): 1.9654016
• Log P: 1.9654024
• 摩尔折射率: 112.5455 cm^3
• 极化性: 42.8121 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: 0.2
• LOG S: -5.39
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 9