N-butyl-N-[(5-methylthiophen-2-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 641257
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCCC)cc(oc1)CN1CCOCC1
• Canonical SMILES: CCCCN(C(=O)c1coc(c1)CN1CCOCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C20H28N2O3S/c1-3-4-7-22(14-19-6-5-16(2)26-19)20(23)17-12-18(25-15-17)13-21-8-10-24-11-9-21/h5-6,12,15H,3-4,7-11,13-14H2,1-2H3
• InChIKey: BLHQRZBGPPYUCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(5-methylthiophen-2-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-butyl-N-[(5-methylthiophen-2-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-butyl-N-[(5-methyl-2-thienyl)methyl]-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3316967
• LogD (pH = 7.4): 3.6553211
• Log P: 3.6614954
• 摩尔折射率: 105.3703 cm^3
• 极化性: 39.952892 Å^3
• 极化表面积: 45.92 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: 0
• Log P: 2.7
• LOG S: -4.25
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8