{[5-(oxolan-2-yl)thiophen-2-yl]methyl}(propyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 795081
• 分子式: C18H24N2OS
• 平均质量: 316.46096
• 单一同位素质量: 316.1609344
• SMILES: s1c(ccc1CN(Cc1cnccc1)CCC)C1OCCC1
• Canonical SMILES: CCCN(Cc1ccc(s1)C1CCCO1)Cc1cccnc1
• InChI: InChI=1S/C18H24N2OS/c1-2-10-20(13-15-5-3-9-19-12-15)14-16-7-8-18(22-16)17-6-4-11-21-17/h3,5,7-9,12,17H,2,4,6,10-11,13-14H2,1H3
• InChIKey: KOOVXJSMDOBDBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(oxolan-2-yl)thiophen-2-yl]methyl}(propyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[5-(oxolan-2-yl)thiophen-2-yl]methyl}(propyl)(pyridin-3-ylmethyl)amine
• 别名: N-(pyridin-3-ylmethyl)-N-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.92898244
• LogD (pH = 7.4): 2.6981401
• Log P: 3.6874356
• 摩尔折射率: 91.7813 cm^3
• 极化性: 35.732655 Å^3
• 极化表面积: 25.36 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: 2.89
• LOG S: -1.67
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7