N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 420683
• 分子式: C31H36N4O4
• 平均质量: 528.64194
• 单一同位素质量: 528.27365565
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C31H36N4O4/c36-30-20-27(26-8-2-1-3-9-26)22-35(30)24-31(37)34(23-28-10-4-5-12-32-28)21-25-7-6-11-29(19-25)39-18-15-33-13-16-38-17-14-33/h1-12,19,27H,13-18,20-24H2
• InChIKey: ZSWGYWAXJIHTCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-2-(2-oxo-4-phenyl-1-pyrrolidinyl)-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.367771
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0144715
• LogD (pH = 7.4): 2.144102
• Log P: 2.216455
• 摩尔折射率: 149.5243 cm^3
• 极化性: 58.248142 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.97
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 11