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

• ChemBase编号: 458236
• 分子式: C16H21N5OS2
• 平均质量: 363.50084
• 单一同位素质量: 363.11875232
• SMILES: c1(nc(sc1C)C)C(N(Cc1oc(Sc2n(cnn2)C)cc1)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C16H21N5OS2/c1-10(15-11(2)23-12(3)18-15)20(4)8-13-6-7-14(22-13)24-16-19-17-9-21(16)5/h6-7,9-10H,8H2,1-5H3
• InChIKey: AGJQOLRXVLKYIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7042723
• LogD (pH = 7.4): 2.8129249
• Log P: 2.8843617
• 摩尔折射率: 99.7597 cm^3
• 极化性: 37.36325 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.37
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6