N-benzyl-N-methyl-2-{4-[2-(2-oxopyrrolidin-1-yl)acetyl]morpholin-3-yl}acetamide

• ChemBase编号: 739031
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)CN2C(=O)CCC2)C(CC(=O)N(Cc2ccccc2)C)COCC1
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CC1COCCN1C(=O)CN1CCCC1=O
• InChI: InChI=1S/C20H27N3O4/c1-21(13-16-6-3-2-4-7-16)19(25)12-17-15-27-11-10-23(17)20(26)14-22-9-5-8-18(22)24/h2-4,6-7,17H,5,8-15H2,1H3
• InChIKey: PDKGUOVWCJZKAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-2-{4-[2-(2-oxopyrrolidin-1-yl)acetyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-benzyl-N-methyl-2-{4-[2-(2-oxopyrrolidin-1-yl)acetyl]morpholin-3-yl}acetamide
• 别名: N-benzyl-N-methyl-2-{4-[(2-oxo-1-pyrrolidinyl)acetyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 19.394222
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31639516
• LogD (pH = 7.4): -0.3163951
• Log P: -0.3163951
• 摩尔折射率: 100.6117 cm^3
• 极化性: 39.000793 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.41
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6