N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)pyrrolidine-3-carboxamide

• ChemBase编号: 347365
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(NC(=O)C2CNCC2)cccc1)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(C1CNCC1)Nc1ccccc1C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C18H26N4O3/c23-17(14-5-6-19-13-14)21-16-4-2-1-3-15(16)18(24)20-7-8-22-9-11-25-12-10-22/h1-4,14,19H,5-13H2,(H,20,24)(H,21,23)
• InChIKey: NLQXDQJOPACNLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)pyrrolidine-3-carboxamide
• 别名: N-(2-{[(2-morpholin-4-ylethyl)amino]carbonyl}phenyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.496906
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2815783
• LogD (pH = 7.4): -2.3303862
• Log P: 0.5503333
• 摩尔折射率: 97.6663 cm^3
• 极化性: 36.916927 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.68
• LOG S: -2.3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6