2-(dimethyl-1,2-oxazol-4-yl)-1-(4-{2-[3-(morpholin-4-ylmethyl)phenoxy]ethyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 759878
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: c1(CC(=O)N2CCN(CC2)CCOc2cc(CN3CCOCC3)ccc2)c(onc1C)C
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1cccc(c1)CN1CCOCC1)Cc1c(C)noc1C
• InChI: InChI=1S/C24H34N4O4/c1-19-23(20(2)32-25-19)17-24(29)28-8-6-26(7-9-28)12-15-31-22-5-3-4-21(16-22)18-27-10-13-30-14-11-27/h3-5,16H,6-15,17-18H2,1-2H3
• InChIKey: ZVRYJGUYNALWLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-(4-{2-[3-(morpholin-4-ylmethyl)phenoxy]ethyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-(4-{2-[3-(morpholin-4-ylmethyl)phenoxy]ethyl}piperazin-1-yl)ethanone
• 别名: 4-[3-(2-{4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-1-piperazinyl}ethoxy)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1218672
• LogD (pH = 7.4): 1.0255417
• Log P: 1.160946
• 摩尔折射率: 124.3839 cm^3
• 极化性: 47.550655 Å^3
• 极化表面积: 71.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.55
• LOG S: -0.71
• 极化表面积: 71.28 Å^2
• 可自由旋转的化学键: 8