1-(3-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-3-oxopropyl)-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 418287
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C21H26N2O4/c1-16-5-3-8-21(25)23(16)10-9-20(24)22-11-12-27-19(15-22)14-17-6-4-7-18(13-17)26-2/h3-8,13,19H,9-12,14-15H2,1-2H3
• InChIKey: YGAIFJMMTQZEHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-3-oxopropyl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(3-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-3-oxopropyl)-6-methylpyridin-2-one
• 别名: 1-{3-[2-(3-methoxybenzyl)-4-morpholinyl]-3-oxopropyl}-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4947459
• LogD (pH = 7.4): 1.494746
• Log P: 1.494746
• 摩尔折射率: 105.7362 cm^3
• 极化性: 39.802006 Å^3
• 极化表面积: 59.08 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: 2.21
• LOG S: -3.79
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6