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

• ChemBase编号: 401328
• 分子式: C28H27N3O4S
• 平均质量: 501.59668
• 单一同位素质量: 501.17222736
• SMILES: c1(csc2c1cccc2)c1cc(c(OCC(=O)NCc2onc(c2)C)cc1)CN(Cc1cocc1)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NCc1onc(c1)C)c1csc2c1cccc2)Cc1cocc1
• InChI: InChI=1S/C28H27N3O4S/c1-19-11-23(35-30-19)13-29-28(32)17-34-26-8-7-21(25-18-36-27-6-4-3-5-24(25)27)12-22(26)15-31(2)14-20-9-10-33-16-20/h3-12,16,18H,13-15,17H2,1-2H3,(H,29,32)
• InChIKey: GNDMIPXINODHBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-benzothiophen-3-yl)-2-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-(4-(1-benzothien-3-yl)-2-{[(3-furylmethyl)(methyl)amino]methyl}phenoxy)-N-[(3-methyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.630687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.28713
• LogD (pH = 7.4): 3.8800733
• Log P: 4.1800466
• 摩尔折射率: 139.9933 cm^3
• 极化性: 55.685165 Å^3
• 极化表面积: 80.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.51
• LOG S: -5.41
• 极化表面积: 80.74 Å^2
• 可自由旋转的化学键: 10