N,1-diethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 535143
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C1(C(=O)N(CCc2nc3c([nH]2)ccc(c3)OC)CC)CN(C(=O)C1)CC
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)CC)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C19H26N4O3/c1-4-22(19(25)13-10-18(24)23(5-2)12-13)9-8-17-20-15-7-6-14(26-3)11-16(15)21-17/h6-7,11,13H,4-5,8-10,12H2,1-3H3,(H,20,21)
• InChIKey: BDWWOZNMSVVHAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-diethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N,1-diethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N,1-diethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.138744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08318058
• LogD (pH = 7.4): 0.5291504
• Log P: 0.5399834
• 摩尔折射率: 98.366 cm^3
• 极化性: 39.10371 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.14
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7