1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 365926
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(n(ccn1)CC)CN1C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H25N5O2/c1-2-26-14-12-24-21(26)16-27-13-6-9-19(27)22(28)25-18-8-3-4-10-20(18)29-17-7-5-11-23-15-17/h3-5,7-8,10-12,14-15,19H,2,6,9,13,16H2,1H3,(H,25,28)
• InChIKey: NEJXXIWJZOADOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(1-ethylimidazol-2-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-[2-(3-pyridinyloxy)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 11.798191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5099143
• LogD (pH = 7.4): 2.2365797
• Log P: 2.2624767
• 摩尔折射率: 112.2599 cm^3
• 极化性: 42.81074 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.74
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6