N-ethyl-1-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)pyrrolidine-3-carboxamide

• ChemBase编号: 692319
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C1(C(=O)NCC)CN(Cc2ccc(cc2)OCCn2cncc2)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C19H26N4O2/c1-2-21-19(24)17-7-9-23(14-17)13-16-3-5-18(6-4-16)25-12-11-22-10-8-20-15-22/h3-6,8,10,15,17H,2,7,9,11-14H2,1H3,(H,21,24)
• InChIKey: VDSHPRBMXRJVSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.657242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4589558
• LogD (pH = 7.4): -0.3591436
• Log P: 1.2218891
• 摩尔折射率: 98.0988 cm^3
• 极化性: 37.750156 Å^3
• 极化表面积: 59.39 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: 0.66
• LOG S: -2.26
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8