{[2-(furan-2-yl)phenyl]methyl}(methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine

• ChemBase编号: 396345
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: c1(c(nns1)C)CN(Cc1c(c2occc2)cccc1)C
• Canonical SMILES: CN(Cc1snnc1C)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C16H17N3OS/c1-12-16(21-18-17-12)11-19(2)10-13-6-3-4-7-14(13)15-8-5-9-20-15/h3-9H,10-11H2,1-2H3
• InChIKey: SJKKJQXJXYHXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)phenyl]methyl}(methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• IUPAC传统名: {[2-(furan-2-yl)phenyl]methyl}(methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• 别名: 1-[2-(2-furyl)phenyl]-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3225399
• LogD (pH = 7.4): 2.9075274
• Log P: 3.1991348
• 摩尔折射率: 85.414 cm^3
• 极化性: 33.471172 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.81
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5