2-{1-[3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-3-yl}-1,3-benzoxazole

• ChemBase编号: 538262
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: c1(nc2c(o1)cccc2)C1CN(C(=O)C2ON=C(C2)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c(o1)cccc2)C1ON=C(C1)CCc1ccccc1
• InChI: InChI=1S/C24H25N3O3/c28-24(22-15-19(26-30-22)13-12-17-7-2-1-3-8-17)27-14-6-9-18(16-27)23-25-20-10-4-5-11-21(20)29-23/h1-5,7-8,10-11,18,22H,6,9,12-16H2
• InChIKey: AZDBPXXLABHPER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-3-yl}-1,3-benzoxazole
• IUPAC传统名: 2-{1-[3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-3-yl}-1,3-benzoxazole
• 别名: 2-(1-{[3-(2-phenylethyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-3-piperidinyl)-1,3-benzoxazole

理论计算性质

Provided by Chembridge

• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.68

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.385319
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9304838
• LogD (pH = 7.4): 3.9365358
• Log P: 3.9366136
• 摩尔折射率: 112.1555 cm^3
• 极化性: 44.770393 Å^3
• 极化表面积: 67.93 Å^2