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

• ChemBase编号: 381022
• 分子式: C16H16N6O2S
• 平均质量: 356.40224
• 单一同位素质量: 356.10554478
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(Cc1ccc(o1)Sc1nncn1C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C16H16N6O2S/c1-21(8-11-3-5-13-14(7-11)20-24-19-13)9-12-4-6-15(23-12)25-16-18-17-10-22(16)2/h3-7,10H,8-9H2,1-2H3
• InChIKey: NZSBNDVRWPJXKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.091584116
• LogD (pH = 7.4): 1.7580222
• Log P: 2.15643
• 摩尔折射率: 97.1594 cm^3
• 极化性: 36.85082 Å^3
• 极化表面积: 86.01 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: 7
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.13
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 6