N-[4-({[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 731568
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(CNC(=O)COc2ccc(NC(=O)CC)cc2)c2cnccc2)CCCC1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCC(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C22H28N4O3/c1-2-21(27)25-18-7-9-19(10-8-18)29-16-22(28)24-15-20(26-12-3-4-13-26)17-6-5-11-23-14-17/h5-11,14,20H,2-4,12-13,15-16H2,1H3,(H,24,28)(H,25,27)
• InChIKey: YOMJFZYCAFJZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-(4-{2-oxo-2-[(2-pyridin-3-yl-2-pyrrolidin-1-ylethyl)amino]ethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.441798
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6377571
• LogD (pH = 7.4): 1.0931971
• Log P: 1.6395472
• 摩尔折射率: 112.5006 cm^3
• 极化性: 43.156822 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.33
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9