N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1-benzothiophene-5-carboxamide

• ChemBase编号: 465994
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: c1(C(N2CCOCC2)CNC(=O)c2cc3c(scc3)cc2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C20H22N2O3S/c1-14-2-4-18(25-14)17(22-7-9-24-10-8-22)13-21-20(23)16-3-5-19-15(12-16)6-11-26-19/h2-6,11-12,17H,7-10,13H2,1H3,(H,21,23)
• InChIKey: FIYMZQCOBCSQON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1-benzothiophene-5-carboxamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1-benzothiophene-5-carboxamide
• 别名: N-[2-(5-methyl-2-furyl)-2-(4-morpholinyl)ethyl]-1-benzothiophene-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.930102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4056118
• LogD (pH = 7.4): 2.7607136
• Log P: 2.767779
• 摩尔折射率: 102.2902 cm^3
• 极化性: 40.083576 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.7
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5