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

• ChemBase编号: 748487
• 分子式: C14H18N2OS2
• 平均质量: 294.43552
• 单一同位素质量: 294.08605521
• SMILES: n1c(scc1CN(CC1COCC1)C)c1sccc1
• Canonical SMILES: CN(Cc1csc(n1)c1cccs1)CC1COCC1
• InChI: InChI=1S/C14H18N2OS2/c1-16(7-11-4-5-17-9-11)8-12-10-19-14(15-12)13-3-2-6-18-13/h2-3,6,10-11H,4-5,7-9H2,1H3
• InChIKey: CBWPHBJRVYHWFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(oxolan-3-ylmethyl){[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine
• IUPAC传统名: methyl(oxolan-3-ylmethyl){[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine
• 别名: N-methyl-1-(tetrahydro-3-furanyl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.103157625
• LogD (pH = 7.4): 1.8535634
• Log P: 2.4756005
• 摩尔折射率: 89.8721 cm^3
• 极化性: 31.433811 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: 2.6
• LOG S: -2.56
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5