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

• ChemBase编号: 648440
• 分子式: C31H31N5O3S
• 平均质量: 553.67454
• 单一同位素质量: 553.21476088
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCN(c3ncccc3)CC2)c(OCC(=O)NCc2onc(c2)C)cc1
• Canonical SMILES: O=C(NCc1onc(c1)C)COc1ccc(cc1CN1CCN(CC1)c1ccccn1)c1csc2c1cccc2
• InChI: InChI=1S/C31H31N5O3S/c1-22-16-25(39-34-22)18-33-31(37)20-38-28-10-9-23(27-21-40-29-7-3-2-6-26(27)29)17-24(28)19-35-12-14-36(15-13-35)30-8-4-5-11-32-30/h2-11,16-17,21H,12-15,18-20H2,1H3,(H,33,37)
• InChIKey: QVTOZBZAYQWGEC-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-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-(4-(1-benzothien-3-yl)-2-{[4-(2-pyridinyl)-1-piperazinyl]methyl}phenoxy)-N-[(3-methyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.859091
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3335373
• LogD (pH = 7.4): 4.1110663
• Log P: 4.430353
• 摩尔折射率: 157.5725 cm^3
• 极化性: 62.027004 Å^3
• 极化表面积: 83.73 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: 6
• 质子供体: 1
• Log P: 4.74
• LOG S: -7.22
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 9