N-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-[4-(propane-1-sulfonyl)morpholin-3-yl]acetamide

• ChemBase编号: 688760
• 分子式: C16H26N2O4S2
• 平均质量: 374.51864
• 单一同位素质量: 374.13339932
• SMILES: S(=O)(=O)(N1C(CC(=O)N(Cc2sc(cc2)C)C)COCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCOCC1CC(=O)N(Cc1ccc(s1)C)C
• InChI: InChI=1S/C16H26N2O4S2/c1-4-9-24(20,21)18-7-8-22-12-14(18)10-16(19)17(3)11-15-6-5-13(2)23-15/h5-6,14H,4,7-12H2,1-3H3
• InChIKey: SDVMZBLRAKNMDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-[4-(propane-1-sulfonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-[4-(propane-1-sulfonyl)morpholin-3-yl]acetamide
• 别名: N-methyl-N-[(5-methyl-2-thienyl)methyl]-2-[4-(propylsulfonyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4235096
• LogD (pH = 7.4): 1.4235097
• Log P: 1.4235097
• 摩尔折射率: 94.9598 cm^3
• 极化性: 37.56459 Å^3
• 极化表面积: 66.92 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: 1.49
• LOG S: -3.2
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6