(2S,4S)-4-(5-chloro-7-methoxy-1-benzofuran-2-amido)-N-ethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 572085
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: c1(oc2c(c1)cc(cc2OC)Cl)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cc2c(o1)c(OC)cc(c2)Cl
• InChI: InChI=1S/C18H22ClN3O4/c1-4-20-17(23)13-8-12(9-22(13)2)21-18(24)15-6-10-5-11(19)7-14(25-3)16(10)26-15/h5-7,12-13H,4,8-9H2,1-3H3,(H,20,23)(H,21,24)/t12-,13-/m0/s1
• InChIKey: AFZHZKLFOIYACI-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(5-chloro-7-methoxy-1-benzofuran-2-amido)-N-ethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(5-chloro-7-methoxy-1-benzofuran-2-amido)-N-ethyl-1-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-{[(5-chloro-7-methoxy-1-benzofuran-2-yl)carbonyl]amino}-N-ethyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.597503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.055350725
• LogD (pH = 7.4): 0.9622515
• Log P: 1.0033875
• 摩尔折射率: 97.9028 cm^3
• 极化性: 38.718292 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.21
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5