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

• ChemBase编号: 523085
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: n1c(oc2c1cccc2)C1CCN(C(=O)C2ON=C(C2)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)N1CCC(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H25N3O4/c1-29-19-6-4-5-16(14-19)13-18-15-22(31-26-18)24(28)27-11-9-17(10-12-27)23-25-20-7-2-3-8-21(20)30-23/h2-8,14,17,22H,9-13,15H2,1H3
• InChIKey: QCFUAQKBLWWVBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.380581
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1748645
• LogD (pH = 7.4): 3.1784208
• Log P: 3.1784663
• 摩尔折射率: 114.1717 cm^3
• 极化性: 45.52012 Å^3
• 极化表面积: 77.16 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: 6
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.89
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 4