N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 774924
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C20H26N4O3/c1-16-5-2-7-18(25)24(16)10-4-9-22-20(26)19(17-6-3-8-21-15-17)23-11-13-27-14-12-23/h2-3,5-8,15,19H,4,9-14H2,1H3,(H,22,26)
• InChIKey: MPZVIOARAQQPTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.18248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20742546
• LogD (pH = 7.4): -0.085599095
• Log P: -0.083811775
• 摩尔折射率: 105.7246 cm^3
• 极化性: 39.751442 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -1.83
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7