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

• ChemBase编号: 864914
• 分子式: C18H21N3OS2
• 平均质量: 359.50884
• 单一同位素质量: 359.11260431
• SMILES: n1(c2nccs2)c(CN(Cc2cscc2)CC2OCCC2)ccc1
• Canonical SMILES: C1COC(C1)CN(Cc1cccn1c1nccs1)Cc1cscc1
• InChI: InChI=1S/C18H21N3OS2/c1-3-16(21(7-1)18-19-6-10-24-18)12-20(11-15-5-9-23-14-15)13-17-4-2-8-22-17/h1,3,5-7,9-10,14,17H,2,4,8,11-13H2
• InChIKey: FWQHCJVDTBASAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-2-ylmethyl)({[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC传统名: (oxolan-2-ylmethyl)({[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl})(thiophen-3-ylmethyl)amine
• 别名: (tetrahydrofuran-2-ylmethyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}(3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7170218
• LogD (pH = 7.4): 3.4628575
• Log P: 4.0627093
• 摩尔折射率: 108.8854 cm^3
• 极化性: 38.04144 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.57
• LOG S: -3.87
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7