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

• ChemBase编号: 329729
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(Cc1ccco1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C17H22N4O2S/c1-3-4-9-21(11-14-6-5-10-22-14)12-15-7-8-16(23-15)24-17-19-18-13-20(17)2/h5-8,10,13H,3-4,9,11-12H2,1-2H3
• InChIKey: HJVOTCGMARSSHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.81231403
• LogD (pH = 7.4): 2.5637796
• Log P: 3.190553
• 摩尔折射率: 97.3471 cm^3
• 极化性: 36.594967 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.21
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 9