N-cyclopropyl-3,6-dimethyl-N-(thiophen-3-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 789708
• 分子式: C19H19NO2S
• 平均质量: 325.42466
• 单一同位素质量: 325.11364985
• SMILES: c1(C(=O)N(C2CC2)Cc2cscc2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N(C1CC1)Cc1cscc1
• InChI: InChI=1S/C19H19NO2S/c1-12-3-6-16-13(2)18(22-17(16)9-12)19(21)20(15-4-5-15)10-14-7-8-23-11-14/h3,6-9,11,15H,4-5,10H2,1-2H3
• InChIKey: HPBXGLXDGHNSPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3,6-dimethyl-N-(thiophen-3-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: N-cyclopropyl-3,6-dimethyl-N-(thiophen-3-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: N-cyclopropyl-3,6-dimethyl-N-(3-thienylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.3476853
• LogD (pH = 7.4): 4.3476853
• Log P: 4.3476853
• 摩尔折射率: 92.6604 cm^3
• 极化性: 35.94915 Å^3
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.36
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 4