N-[(1S,2R)-2-carbamoylcyclopentyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 392629
• 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)N[C@@H]1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCC[C@@H]1NC(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C17H20N2O3/c1-9-6-7-11-10(2)15(22-14(11)8-9)17(21)19-13-5-3-4-12(13)16(18)20/h6-8,12-13H,3-5H2,1-2H3,(H2,18,20)(H,19,21)/t12-,13+/m1/s1
• InChIKey: QDLQYQFEINGUDR-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.095078
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0799408
• LogD (pH = 7.4): 2.0799408
• Log P: 2.0799408
• 摩尔折射率: 83.1554 cm^3
• 极化性: 32.601173 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: 2.04
• LOG S: -3.13
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 3