(1H-1,3-benzodiazol-2-ylmethyl)[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 691966
• 分子式: C20H22FN3O
• 平均质量: 339.4065832
• 单一同位素质量: 339.17469056
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1nc2c([nH]1)cccc2)CC1CCCO1
• InChI: InChI=1S/C20H22FN3O/c21-16-9-7-15(8-10-16)12-24(13-17-4-3-11-25-17)14-20-22-18-5-1-2-6-19(18)23-20/h1-2,5-10,17H,3-4,11-14H2,(H,22,23)
• InChIKey: FDAJDIGYJZNBRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amine
• 别名: (1H-benzimidazol-2-ylmethyl)(4-fluorobenzyl)(tetrahydrofuran-2-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 11.480111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2542174
• LogD (pH = 7.4): 3.464455
• Log P: 3.5598314
• 摩尔折射率: 95.9219 cm^3
• 极化性: 38.268944 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 3.94
• LOG S: -4.04
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6