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

• ChemBase编号: 691617
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: s1c(ccc1CN(Cc1ncccc1)CC(C)C)C1OCCC1
• Canonical SMILES: CC(CN(Cc1ccc(s1)C1CCCO1)Cc1ccccn1)C
• InChI: InChI=1S/C19H26N2OS/c1-15(2)12-21(13-16-6-3-4-10-20-16)14-17-8-9-19(23-17)18-7-5-11-22-18/h3-4,6,8-10,15,18H,5,7,11-14H2,1-2H3
• InChIKey: UAVPDQNDRDAVPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methylpropyl)({[5-(oxolan-2-yl)thiophen-2-yl]methyl})(pyridin-2-ylmethyl)amine
• IUPAC传统名: (2-methylpropyl)({[5-(oxolan-2-yl)thiophen-2-yl]methyl})(pyridin-2-ylmethyl)amine
• 别名: 2-methyl-N-(pyridin-2-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): 1.8410109
• LogD (pH = 7.4): 3.5750701
• Log P: 4.1338806
• 摩尔折射率: 95.7307 cm^3
• 极化性: 37.57684 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: 3.29
• LOG S: -2.11
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7