(oxolan-2-ylmethyl)(1,3-thiazol-2-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 622608
• 分子式: C14H18N2OS2
• 平均质量: 294.43552
• 单一同位素质量: 294.08605521
• SMILES: n1c(scc1)CN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1ccsc1)Cc1nccs1
• InChI: InChI=1S/C14H18N2OS2/c1-2-13(17-5-1)9-16(8-12-3-6-18-11-12)10-14-15-4-7-19-14/h3-4,6-7,11,13H,1-2,5,8-10H2
• InChIKey: ZOGQTRSRXNDQMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-2-ylmethyl)(1,3-thiazol-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: (oxolan-2-ylmethyl)(1,3-thiazol-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: (tetrahydrofuran-2-ylmethyl)(1,3-thiazol-2-ylmethyl)(3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.483645
• LogD (pH = 7.4): 2.5126169
• Log P: 2.570106
• 摩尔折射率: 79.1092 cm^3
• 极化性: 30.738747 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.36
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6