4-[({[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)methyl]-1,3-thiazol-2-amine

• ChemBase编号: 538813
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: n1c(scc1CNCc1cc(c(cc1)OCC=C)CC=C)N
• Canonical SMILES: C=CCc1cc(CNCc2csc(n2)N)ccc1OCC=C
• InChI: InChI=1S/C17H21N3OS/c1-3-5-14-9-13(6-7-16(14)21-8-4-2)10-19-11-15-12-22-17(18)20-15/h3-4,6-7,9,12,19H,1-2,5,8,10-11H2,(H2,18,20)
• InChIKey: IAJOTVFVKLRAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)methyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-[({[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)methyl]-1,3-thiazol-2-amine
• 别名: 4-({[3-allyl-4-(allyloxy)benzyl]amino}methyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.674494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5056894
• LogD (pH = 7.4): 3.1467235
• Log P: 3.5238059
• 摩尔折射率: 92.6917 cm^3
• 极化性: 35.270916 Å^3
• 极化表面积: 60.17 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: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -2.65
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 9