1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(cyclopropylmethyl)piperazine

• ChemBase编号: 459852
• 分子式: C20H24ClN3O4
• 平均质量: 405.87526
• 单一同位素质量: 405.14553394
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C20H24ClN3O4/c1-26-15-4-5-19(17(21)10-15)27-13-16-11-18(22-28-16)20(25)24-8-6-23(7-9-24)12-14-2-3-14/h4-5,10-11,14H,2-3,6-9,12-13H2,1H3
• InChIKey: SGHJVPQJYBWXCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(cyclopropylmethyl)piperazine
• IUPAC传统名: 1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(cyclopropylmethyl)piperazine
• 别名: 1-({5-[(2-chloro-4-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-(cyclopropylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8422905
• LogD (pH = 7.4): 2.3543112
• Log P: 2.5825071
• 摩尔折射率: 106.2132 cm^3
• 极化性: 40.545185 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.25
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6