N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase编号: 318804
• 分子式: C14H18N2O4S
• 平均质量: 310.36872
• 单一同位素质量: 310.09872807
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2cc3c(OC(C3)C)cc2)CC1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)NC(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C14H18N2O4S/c1-10-8-11-9-12(2-3-13(11)20-10)15-14(17)16-4-6-21(18,19)7-5-16/h2-3,9-10H,4-8H2,1H3,(H,15,17)
• InChIKey: GRWKLPKXZMUAJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC传统名: N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• 别名: N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)thiomorpholine-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.98875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28391185
• LogD (pH = 7.4): 0.28391173
• Log P: 0.28391185
• 摩尔折射率: 79.1845 cm^3
• 极化性: 30.77729 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.66
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 1