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

• ChemBase编号: 701513
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: N(Cc1cnc(cc1)OC)(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: COc1ccc(cn1)CN(Cc1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C19H23FN2O2/c1-23-19-9-6-16(11-21-19)13-22(14-18-3-2-10-24-18)12-15-4-7-17(20)8-5-15/h4-9,11,18H,2-3,10,12-14H2,1H3
• InChIKey: NRKIZKKWZRICOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2933614
• LogD (pH = 7.4): 2.9813454
• Log P: 3.4195206
• 摩尔折射率: 92.3042 cm^3
• 极化性: 35.5724 Å^3
• 极化表面积: 34.59 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: 3.84
• LOG S: -3.88
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7