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

• ChemBase编号: 422727
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: n1c(oc2c1cccc2)C1CCN(C(=O)C2ON=C(C2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(C1ON=C(C1)CCc1ccccc1)N1CCC(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H25N3O3/c28-24(22-16-19(26-30-22)11-10-17-6-2-1-3-7-17)27-14-12-18(13-15-27)23-25-20-8-4-5-9-21(20)29-23/h1-9,18,22H,10-16H2
• InChIKey: MWJFKRXRFPHQBI-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-4-yl}-1,3-benzoxazole
• IUPAC传统名: 2-{1-[3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl}-1,3-benzoxazole
• 别名: 2-(1-{[3-(2-phenylethyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-4-piperidinyl)-1,3-benzoxazole

理论计算性质

JChem

• Acid pKa: 15.391082
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7724552
• LogD (pH = 7.4): 3.7806013
• Log P: 3.7807062
• 摩尔折射率: 112.3095 cm^3
• 极化性: 44.770462 Å^3
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.67
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 5