2-(4-{3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-1,4-diazepan-1-yl)-1,3-benzoxazole

• ChemBase编号: 326671
• 分子式: C23H23FN4O3
• 平均质量: 422.4521232
• 单一同位素质量: 422.17541884
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(=O)C2ON=C(C2)Cc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)C(=O)N1CCCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H23FN4O3/c24-17-6-3-5-16(13-17)14-18-15-21(31-26-18)22(29)27-9-4-10-28(12-11-27)23-25-19-7-1-2-8-20(19)30-23/h1-3,5-8,13,21H,4,9-12,14-15H2
• InChIKey: MMTDHWLKKQMUSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-1,4-diazepan-1-yl)-1,3-benzoxazole
• IUPAC传统名: 2-(4-{3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-1,4-diazepan-1-yl)-1,3-benzoxazole
• 别名: 2-(4-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-1,4-diazepan-1-yl)-1,3-benzoxazole

理论计算性质

JChem

• Acid pKa: 15.369838
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5666845
• LogD (pH = 7.4): 3.5684988
• Log P: 3.568522
• 摩尔折射率: 112.5753 cm^3
• 极化性: 43.80962 Å^3
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.37
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 4