N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]acetamide

• ChemBase编号: 534054
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)CC(N(CC(=O)NCc2cc3c(OC(C3)(C)C)cc2)C)CC1
• Canonical SMILES: O=C(CN(C1CCS(=O)(=O)C1)C)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C18H26N2O4S/c1-18(2)9-14-8-13(4-5-16(14)24-18)10-19-17(21)11-20(3)15-6-7-25(22,23)12-15/h4-5,8,15H,6-7,9-12H2,1-3H3,(H,19,21)
• InChIKey: ZLCPGRYHYCNUAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]acetamide
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]acetamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 14.976958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07835309
• LogD (pH = 7.4): 0.16463904
• Log P: 0.16881189
• 摩尔折射率: 96.785 cm^3
• 极化性: 38.495113 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.96
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5