(1S,3R)-3-amino-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)cyclopentane-1-carboxamide

• ChemBase编号: 421441
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: c12c(c(c(o1)CC)C)cc(cc2NC(=O)[C@@H]1C[C@H](N)CC1)Cl
• Canonical SMILES: CCc1oc2c(c1C)cc(cc2NC(=O)[C@H]1CC[C@H](C1)N)Cl
• InChI: InChI=1S/C17H21ClN2O2/c1-3-15-9(2)13-7-11(18)8-14(16(13)22-15)20-17(21)10-4-5-12(19)6-10/h7-8,10,12H,3-6,19H2,1-2H3,(H,20,21)/t10-,12+/m0/s1
• InChIKey: WOAAUGAIYOEYNQ-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.788797
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.360466
• LogD (pH = 7.4): 0.76515985
• Log P: 3.2537282
• 摩尔折射率: 89.21 cm^3
• 极化性: 34.9839 Å^3
• 极化表面积: 68.26 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: 3.51
• LOG S: -4.54
• 极化表面积: 68.26 Å^2
• 可自由旋转的化学键: 3