N-(1,1-dioxo-1λ6-thian-4-yl)-N,2-dimethyl-1-benzofuran-5-carboxamide

• ChemBase编号: 482018
• 分子式: C16H19NO4S
• 平均质量: 321.39136
• 单一同位素质量: 321.10347909
• SMILES: S1(=O)(=O)CCC(N(C(=O)c2cc3cc(oc3cc2)C)C)CC1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N(C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C16H19NO4S/c1-11-9-13-10-12(3-4-15(13)21-11)16(18)17(2)14-5-7-22(19,20)8-6-14/h3-4,9-10,14H,5-8H2,1-2H3
• InChIKey: SAWBRZRDXGNRRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N,2-dimethyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N,2-dimethyl-1-benzofuran-5-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N,2-dimethyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46996614
• LogD (pH = 7.4): 0.46996632
• Log P: 0.46996632
• 摩尔折射率: 84.7506 cm^3
• 极化性: 33.804493 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.03
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2