2-(4-{3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazin-1-yl)quinazoline

• ChemBase编号: 392557
• 分子式: C23H22ClN5O2
• 平均质量: 435.90608
• 单一同位素质量: 435.14620265
• SMILES: c1(nc2c(cn1)cccc2)N1CCN(C(=O)C2ON=C(C2)Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CC1=NOC(C1)C(=O)N1CCN(CC1)c1ncc2c(n1)cccc2
• InChI: InChI=1S/C23H22ClN5O2/c24-18-6-3-4-16(12-18)13-19-14-21(31-27-19)22(30)28-8-10-29(11-9-28)23-25-15-17-5-1-2-7-20(17)26-23/h1-7,12,15,21H,8-11,13-14H2
• InChIKey: UTEYIUDFFCGLLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazin-1-yl)quinazoline
• IUPAC传统名: 2-(4-{3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazin-1-yl)quinazoline
• 别名: 2-(4-{[3-(3-chlorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-1-piperazinyl)quinazoline

理论计算性质

JChem

• Acid pKa: 15.359483
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.0618896
• LogD (pH = 7.4): 4.06954
• Log P: 4.0696383
• 摩尔折射率: 118.8484 cm^3
• 极化性: 46.386395 Å^3
• 极化表面积: 70.92 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: 3.94
• LOG S: -4.66
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4