methyl 4-[5-methyl-4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1,3-oxazol-2-yl]benzoate

• ChemBase编号: 780580
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)Cc1ncccc1C)C
• InChI: InChI=1S/C24H28N4O3/c1-17-5-4-10-25-21(17)15-27-11-13-28(14-12-27)16-22-18(2)31-23(26-22)19-6-8-20(9-7-19)24(29)30-3/h4-10H,11-16H2,1-3H3
• InChIKey: IHGWKDHMNGRGRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-methyl-4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1,3-oxazol-2-yl]benzoate
• IUPAC传统名: methyl 4-[5-methyl-4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1,3-oxazol-2-yl]benzoate
• 别名: methyl 4-[5-methyl-4-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)-1,3-oxazol-2-yl]benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6005481
• LogD (pH = 7.4): 2.9733086
• Log P: 3.1146278
• 摩尔折射率: 130.0893 cm^3
• 极化性: 46.59833 Å^3
• 极化表面积: 71.7 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: 7
• 质子供体: 0
• Log P: 3.12
• LOG S: -2.91
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6