methyl(oxolan-3-ylmethyl)[(2-phenyl-1,3-thiazol-4-yl)methyl]amine

• ChemBase编号: 693643
• 分子式: C16H20N2OS
• 平均质量: 288.4078
• 单一同位素质量: 288.12963427
• SMILES: n1c(scc1CN(CC1COCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1csc(n1)c1ccccc1)CC1COCC1
• InChI: InChI=1S/C16H20N2OS/c1-18(9-13-7-8-19-11-13)10-15-12-20-16(17-15)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3
• InChIKey: OEWRVZNFJRQFSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(oxolan-3-ylmethyl)[(2-phenyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: methyl(oxolan-3-ylmethyl)[(2-phenyl-1,3-thiazol-4-yl)methyl]amine
• 别名: N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)-N-(tetrahydro-3-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23060633
• LogD (pH = 7.4): 1.9948363
• Log P: 2.6984525
• 摩尔折射率: 92.9822 cm^3
• 极化性: 32.76074 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.86
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5