5-(2-chloro-4-methoxyphenoxymethyl)-3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazole

• ChemBase编号: 377219
• 分子式: C19H22ClN3O4
• 平均质量: 391.84868
• 单一同位素质量: 391.12988388
• SMILES: c1(C(=O)N2CC3N(CC2)CCC3)noc(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C19H22ClN3O4/c1-25-14-4-5-18(16(20)9-14)26-12-15-10-17(21-27-15)19(24)23-8-7-22-6-2-3-13(22)11-23/h4-5,9-10,13H,2-3,6-8,11-12H2,1H3
• InChIKey: AFBNWSFPSKVYLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.42609394
• LogD (pH = 7.4): 1.346895
• Log P: 2.2674944
• 摩尔折射率: 101.4824 cm^3
• 极化性: 38.71514 Å^3
• 极化表面积: 68.04 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: 2.4
• LOG S: -2.75
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4