7-chloro-N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 477297
• 分子式: C16H18ClNO4S
• 平均质量: 355.83642
• 单一同位素质量: 355.06450674
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NCC1CS(=O)(=O)CC1
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H18ClNO4S/c1-9-5-12-10(2)14(22-15(12)13(17)6-9)16(19)18-7-11-3-4-23(20,21)8-11/h5-6,11H,3-4,7-8H2,1-2H3,(H,18,19)
• InChIKey: ALKDGWGAPSOPHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• 别名: 7-chloro-N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.102406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6552063
• LogD (pH = 7.4): 1.6552063
• Log P: 1.6552063
• 摩尔折射率: 89.5871 cm^3
• 极化性: 35.66976 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -4.98
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3