(oxolan-2-ylmethyl)[(1-propyl-1H-imidazol-2-yl)methyl](pyridin-2-ylmethyl)amine

• ChemBase编号: 786128
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n(ccn1)CCC)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: CCCn1ccnc1CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H26N4O/c1-2-10-22-11-9-20-18(22)15-21(14-17-7-5-12-23-17)13-16-6-3-4-8-19-16/h3-4,6,8-9,11,17H,2,5,7,10,12-15H2,1H3
• InChIKey: KLJUPIXSLVKCQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-2-ylmethyl)[(1-propyl-1H-imidazol-2-yl)methyl](pyridin-2-ylmethyl)amine
• IUPAC传统名: (oxolan-2-ylmethyl)[(1-propylimidazol-2-yl)methyl](pyridin-2-ylmethyl)amine
• 别名: 1-(1-propyl-1H-imidazol-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): 1.3527572
• LogD (pH = 7.4): 1.9588051
• Log P: 1.979207
• 摩尔折射率: 91.24 cm^3
• 极化性: 35.658787 Å^3
• 极化表面积: 43.18 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: 1.74
• LOG S: -0.67
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8