N-(1-carbamoylcyclopentyl)-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 631108
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NC1(C(=O)N)CCCC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C17H20N2O3/c1-10-5-6-12-11(2)14(22-13(12)9-10)15(20)19-17(16(18)21)7-3-4-8-17/h5-6,9H,3-4,7-8H2,1-2H3,(H2,18,21)(H,19,20)
• InChIKey: WRKLUHVQAZVDSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-3,6-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.071041
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4074192
• LogD (pH = 7.4): 2.4074192
• Log P: 2.4074192
• 摩尔折射率: 83.1939 cm^3
• 极化性: 32.601135 Å^3
• 极化表面积: 85.33 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: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.35
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 3