methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 514990
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1c(oc(n1)CN(Cc1scc(c1)CN1CCCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C20H24N4OS/c1-23(13-18-11-16(15-26-18)12-24-9-5-6-10-24)14-19-21-22-20(25-19)17-7-3-2-4-8-17/h2-4,7-8,11,15H,5-6,9-10,12-14H2,1H3
• InChIKey: VUGMIOVUFZZOFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1308112
• LogD (pH = 7.4): 1.5131613
• Log P: 2.9785678
• 摩尔折射率: 117.5411 cm^3
• 极化性: 41.011536 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.83
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7