2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 473767
• 分子式: C30H34N4O3S
• 平均质量: 530.68096
• 单一同位素质量: 530.23516197
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(c3sccc3)ccc2OCC(=O)N(Cc2nocc2)C)CC1
• Canonical SMILES: O=C(N(Cc1nocc1)C)COc1ccc(cc1CN1CCN(CC1)c1cccc(c1C)C)c1cccs1
• InChI: InChI=1S/C30H34N4O3S/c1-22-6-4-7-27(23(22)2)34-14-12-33(13-15-34)19-25-18-24(29-8-5-17-38-29)9-10-28(25)36-21-30(35)32(3)20-26-11-16-37-31-26/h4-11,16-18H,12-15,19-21H2,1-3H3
• InChIKey: GRRZRCNJLLKZRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-[2-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}-4-(2-thienyl)phenoxy]-N-(3-isoxazolylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.558538
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.242002
• LogD (pH = 7.4): 4.880146
• Log P: 5.2353106
• 摩尔折射率: 152.9536 cm^3
• 极化性: 59.01702 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.82
• LOG S: -5.55
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 9