[(5-ethylpyridin-2-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 425722
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N(Cc1ncc(cc1)CC)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H25N3O/c1-2-16-8-9-18(21-12-16)14-22(15-19-7-5-11-23-19)13-17-6-3-4-10-20-17/h3-4,6,8-10,12,19H,2,5,7,11,13-15H2,1H3
• InChIKey: SENLTEUZTSKVCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(5-ethylpyridin-2-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.258157
• LogD (pH = 7.4): 2.7321641
• Log P: 2.7432938
• 摩尔折射率: 91.752 cm^3
• 极化性: 36.118782 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -1.22
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7