2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-[(2-fluorophenyl)methyl]acetamide

• ChemBase编号: 603528
• 分子式: C28H27FN2O3S
• 平均质量: 490.5889832
• 单一同位素质量: 490.17264195
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCOCC2)c(OCC(=O)NCc2c(F)cccc2)cc1
• Canonical SMILES: O=C(NCc1ccccc1F)COc1ccc(cc1CN1CCOCC1)c1csc2c1cccc2
• InChI: InChI=1S/C28H27FN2O3S/c29-25-7-3-1-5-21(25)16-30-28(32)18-34-26-10-9-20(15-22(26)17-31-11-13-33-14-12-31)24-19-35-27-8-4-2-6-23(24)27/h1-10,15,19H,11-14,16-18H2,(H,30,32)
• InChIKey: WZWGHWXAXSATKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-[(2-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-[(2-fluorophenyl)methyl]acetamide
• 别名: 2-[4-(1-benzothien-3-yl)-2-(4-morpholinylmethyl)phenoxy]-N-(2-fluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.640308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7745783
• LogD (pH = 7.4): 4.7710114
• Log P: 4.8236127
• 摩尔折射率: 136.2472 cm^3
• 极化性: 54.78644 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.53
• LOG S: -5.43
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8