N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-methoxypyridine-3-carboxamide

• ChemBase编号: 525676
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: c1(C(=O)NCC2ON=C(C2)Cc2cc(F)ccc2)c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)NCC1ON=C(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H18FN3O3/c1-24-18-16(6-3-7-20-18)17(23)21-11-15-10-14(22-25-15)9-12-4-2-5-13(19)8-12/h2-8,15H,9-11H2,1H3,(H,21,23)
• InChIKey: HMACXEDYWGFSAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-methoxypyridine-3-carboxamide
• IUPAC传统名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-methoxypyridine-3-carboxamide
• 别名: N-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-2-methoxynicotinamide

理论计算性质

JChem

• Acid pKa: 13.072056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5627422
• LogD (pH = 7.4): 2.5640051
• Log P: 2.564022
• 摩尔折射率: 89.9315 cm^3
• 极化性: 33.998596 Å^3
• 极化表面积: 72.81 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.01
• 极化表面积: 72.81 Å^2
• 可自由旋转的化学键: 5