[(6-methoxypyridin-3-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 822715
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N(Cc1cnc(cc1)OC)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: COc1ccc(cn1)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H23N3O2/c1-22-18-8-7-15(11-20-18)12-21(14-17-6-4-10-23-17)13-16-5-2-3-9-19-16/h2-3,5,7-9,11,17H,4,6,10,12-14H2,1H3
• InChIKey: AUUWJJWXWKEREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxypyridin-3-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(6-methoxypyridin-3-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(6-methoxypyridin-3-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0937567
• LogD (pH = 7.4): 2.0882268
• Log P: 2.140618
• 摩尔折射率: 89.4087 cm^3
• 极化性: 35.020958 Å^3
• 极化表面积: 47.48 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: 1.57
• LOG S: -0.52
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7