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

• ChemBase编号: 776116
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CN(Cc1ccc(o1)Sc1nncn1C)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C16H19N5O2S/c1-20(8-12-7-14(23-19-12)11-3-4-11)9-13-5-6-15(22-13)24-16-18-17-10-21(16)2/h5-7,10-11H,3-4,8-9H2,1-2H3
• InChIKey: POHKBBSUXNLCHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine
• 别名: 1-(5-cyclopropylisoxazol-3-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1667322
• LogD (pH = 7.4): 1.8537849
• Log P: 1.8757552
• 摩尔折射率: 94.3455 cm^3
• 极化性: 34.941208 Å^3
• 极化表面积: 73.12 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: 6
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.57
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 7