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

• ChemBase编号: 373076
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1onc(c1)C)C
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C14H17N5O2S/c1-10-6-12(21-17-10)8-18(2)7-11-4-5-13(20-11)22-14-16-15-9-19(14)3/h4-6,9H,7-8H2,1-3H3
• InChIKey: RQYNMZBTSCMNBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.124192744
• LogD (pH = 7.4): 1.1189544
• Log P: 1.2223239
• 摩尔折射率: 86.9936 cm^3
• 极化性: 31.99182 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -1.88
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 6