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

• ChemBase编号: 327178
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)C1CNCC1)CC
• Canonical SMILES: CCN(C(=O)C1CNCC1)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C17H24N4O2/c1-3-21(17(22)12-6-8-18-11-12)9-7-16-19-14-5-4-13(23-2)10-15(14)20-16/h4-5,10,12,18H,3,6-9,11H2,1-2H3,(H,19,20)
• InChIKey: XRDVZMXEAPZERQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.14863
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9392993
• LogD (pH = 7.4): -2.123875
• Log P: 0.6059454
• 摩尔折射率: 88.6972 cm^3
• 极化性: 35.73889 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.87
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6