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

• ChemBase编号: 360612
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: n1c(noc1CCC)CN(Cc1scc(c1)CN1CCCC1)C
• Canonical SMILES: CCCc1onc(n1)CN(Cc1scc(c1)CN1CCCC1)C
• InChI: InChI=1S/C17H26N4OS/c1-3-6-17-18-16(19-22-17)12-20(2)11-15-9-14(13-23-15)10-21-7-4-5-8-21/h9,13H,3-8,10-12H2,1-2H3
• InChIKey: RGYAJFNDEQSYQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-(5-propyl-1,2,4-oxadiazol-3-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): 0.10479553
• LogD (pH = 7.4): 2.0006936
• Log P: 3.4172049
• 摩尔折射率: 95.9823 cm^3
• 极化性: 36.181995 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.81
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 8