1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 338994
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CCC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CCC1=O)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C21H25N5O2S/c1-16-3-5-17(6-4-16)13-26-12-11-25(10-9-19(26)27)14-18-7-8-20(28-18)29-21-23-22-15-24(21)2/h3-8,15H,9-14H2,1-2H3
• InChIKey: NAJKACRWFGWMLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 4-(4-methylbenzyl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Log P: 2.5037093
• 摩尔折射率: 116.5544 cm^3
• 极化性: 43.812515 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6193424
• LogD (pH = 7.4): 2.2081685

Provided by Chembridge

• Log P: 2.09
• LOG S: -1.53
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0