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

• ChemBase编号: 568309
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)CCN1C(=O)CCC1)CC
• Canonical SMILES: CCN(C(=O)CCN1CCCC1=O)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C19H26N4O3/c1-3-22(19(25)9-12-23-10-4-5-18(23)24)11-8-17-20-15-7-6-14(26-2)13-16(15)21-17/h6-7,13H,3-5,8-12H2,1-2H3,(H,20,21)
• InChIKey: BWMXLRKXRNILMI-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]-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-3-(2-oxopyrrolidin-1-yl)propanamide

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): 0.06271673
• LogD (pH = 7.4): 0.50868654
• Log P: 0.5195195
• 摩尔折射率: 98.3155 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.08
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 8