2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 553072
• 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)NCc2onc(c2)C)CC1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCN(CC1)c1cccc(c1C)C)c1cccs1)NCc1onc(c1)C
• InChI: InChI=1S/C30H34N4O3S/c1-21-6-4-7-27(23(21)3)34-13-11-33(12-14-34)19-25-17-24(29-8-5-15-38-29)9-10-28(25)36-20-30(35)31-18-26-16-22(2)32-37-26/h4-10,15-17H,11-14,18-20H2,1-3H3,(H,31,35)
• InChIKey: DXZOJQFBYFUJSP-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-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-[2-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}-4-(2-thienyl)phenoxy]-N-[(3-methyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.703849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.988217
• LogD (pH = 7.4): 4.626364
• Log P: 4.981534
• 摩尔折射率: 153.0481 cm^3
• 极化性: 58.93658 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 5.07
• LOG S: -6.64
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 9