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

• ChemBase编号: 688767
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1nc(no1)C1CC1)C
• Canonical SMILES: CN(Cc1onc(n1)C1CC1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C15H18N6O2S/c1-20(8-12-17-14(19-23-12)10-3-4-10)7-11-5-6-13(22-11)24-15-18-16-9-21(15)2/h5-6,9-10H,3-4,7-8H2,1-2H3
• InChIKey: LOLLQXYXJCLLOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine
• IUPAC传统名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine
• 别名: 1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-methyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3670298
• LogD (pH = 7.4): 1.837389
• Log P: 1.8483471
• 摩尔折射率: 93.0493 cm^3
• 极化性: 34.103767 Å^3
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.78
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 7