3-amino-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 671614
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: c12c(c(c(o1)CC)C)cc(cc2NC(=O)N1CC(CC1)N)Cl
• Canonical SMILES: CCc1oc2c(c1C)cc(cc2NC(=O)N1CCC(C1)N)Cl
• InChI: InChI=1S/C16H20ClN3O2/c1-3-14-9(2)12-6-10(17)7-13(15(12)22-14)19-16(21)20-5-4-11(18)8-20/h6-7,11H,3-5,8,18H2,1-2H3,(H,19,21)
• InChIKey: ZEEMSARMBGSVKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-amino-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)pyrrolidine-1-carboxamide
• 别名: 3-amino-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.340711
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.5001282
• LogD (pH = 7.4): 0.53143746
• Log P: 2.3637898
• 摩尔折射率: 88.2683 cm^3
• 极化性: 34.282894 Å^3
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.16
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 2