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

• ChemBase编号: 761875
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: C(=O)(CC1N(Cc2cocc2)CCOC1)N(Cc1sc(cc1)C)C
• Canonical SMILES: O=C(N(Cc1ccc(s1)C)C)CC1COCCN1Cc1cocc1
• InChI: InChI=1S/C18H24N2O3S/c1-14-3-4-17(24-14)11-19(2)18(21)9-16-13-23-8-6-20(16)10-15-5-7-22-12-15/h3-5,7,12,16H,6,8-11,13H2,1-2H3
• InChIKey: HUOUIHBTEWNOEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(furan-3-ylmethyl)morpholin-3-yl]-N-methyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-[4-(furan-3-ylmethyl)morpholin-3-yl]-N-methyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-[4-(3-furylmethyl)-3-morpholinyl]-N-methyl-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3759675
• LogD (pH = 7.4): 2.4667418
• Log P: 2.5347755
• 摩尔折射率: 94.8172 cm^3
• 极化性: 36.489433 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.06
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6