butyl(furan-2-ylmethyl){[2-(morpholin-4-yl)pyridin-3-yl]methyl}amine

• ChemBase编号: 366466
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(CN(Cc2occc2)CCCC)cccn1)N1CCOCC1
• Canonical SMILES: CCCCN(Cc1cccnc1N1CCOCC1)Cc1ccco1
• InChI: InChI=1S/C19H27N3O2/c1-2-3-9-21(16-18-7-5-12-24-18)15-17-6-4-8-20-19(17)22-10-13-23-14-11-22/h4-8,12H,2-3,9-11,13-16H2,1H3
• InChIKey: YIHUBDWXIQCVBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl(furan-2-ylmethyl){[2-(morpholin-4-yl)pyridin-3-yl]methyl}amine
• IUPAC传统名: butyl(furan-2-ylmethyl){[2-(morpholin-4-yl)pyridin-3-yl]methyl}amine
• 别名: N-(2-furylmethyl)-N-[(2-morpholin-4-ylpyridin-3-yl)methyl]butan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9495421
• LogD (pH = 7.4): 2.7102685
• Log P: 3.28959
• 摩尔折射率: 97.1375 cm^3
• 极化性: 36.9251 Å^3
• 极化表面积: 41.74 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: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.48
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 8