[(6-chloropyridin-3-yl)methyl][(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 708226
• 分子式: C18H20ClFN2O
• 平均质量: 334.8156032
• 单一同位素质量: 334.12481917
• SMILES: N(Cc1cnc(Cl)cc1)(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1ccc(nc1)Cl)CC1CCCO1
• InChI: InChI=1S/C18H20ClFN2O/c19-18-8-5-15(10-21-18)12-22(13-17-2-1-9-23-17)11-14-3-6-16(20)7-4-14/h3-8,10,17H,1-2,9,11-13H2
• InChIKey: TXOLCDCXYOLKLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloropyridin-3-yl)methyl][(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(6-chloropyridin-3-yl)methyl][(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(6-chloropyridin-3-yl)-N-(4-fluorobenzyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7271585
• LogD (pH = 7.4): 3.3990426
• Log P: 3.806956
• 摩尔折射率: 91.3936 cm^3
• 极化性: 34.986588 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.9
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6