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

• ChemBase编号: 596468
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)CC1CNCC1)CC
• Canonical SMILES: CCN(C(=O)CC1CNCC1)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C18H26N4O2/c1-3-22(18(23)10-13-6-8-19-12-13)9-7-17-20-15-5-4-14(24-2)11-16(15)21-17/h4-5,11,13,19H,3,6-10,12H2,1-2H3,(H,20,21)
• InChIKey: XRXQCAFBTWNBOE-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]-2-(pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyrrolidin-3-yl)acetamide
• 别名: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-2-pyrrolidin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.192658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8348339
• LogD (pH = 7.4): -2.2964468
• Log P: 0.5899924
• 摩尔折射率: 93.3493 cm^3
• 极化性: 37.582237 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 1.83
• LOG S: -3.17
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7