4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 661202
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(Cc2cc(ccc2)C)CC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN1CCN(C(=O)C1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C25H29N3O4/c1-17-6-5-7-19(12-17)14-28-11-10-27(16-24(28)29)15-22-18(2)32-25(26-22)21-9-8-20(30-3)13-23(21)31-4/h5-9,12-13H,10-11,14-16H2,1-4H3
• InChIKey: ZTQKOMXMOFPOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8553033
• LogD (pH = 7.4): 3.0290248
• Log P: 3.0317574
• 摩尔折射率: 133.3506 cm^3
• 极化性: 47.793976 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: 3.77
• LOG S: -2.85
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5