2-[4-(1-benzothiophen-3-yl)-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 611645
• 分子式: C30H29N5O2S2
• 平均质量: 555.71356
• 单一同位素质量: 555.17626719
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCN(c3ncccc3)CC2)c(OCC(=O)NCc2nccs2)cc1
• Canonical SMILES: O=C(NCc1nccs1)COc1ccc(cc1CN1CCN(CC1)c1ccccn1)c1csc2c1cccc2
• InChI: InChI=1S/C30H29N5O2S2/c36-29(33-18-30-32-11-16-38-30)20-37-26-9-8-22(25-21-39-27-6-2-1-5-24(25)27)17-23(26)19-34-12-14-35(15-13-34)28-7-3-4-10-31-28/h1-11,16-17,21H,12-15,18-20H2,(H,33,36)
• InChIKey: AKGHWTHFNUSTAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-benzothiophen-3-yl)-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-(4-(1-benzothien-3-yl)-2-{[4-(2-pyridinyl)-1-piperazinyl]methyl}phenoxy)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.801727
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6493883
• LogD (pH = 7.4): 4.427106
• Log P: 4.7463956
• 摩尔折射率: 156.1969 cm^3
• 极化性: 62.05996 Å^3
• 极化表面积: 70.59 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: 4.61
• LOG S: -7.08
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9