3-(dimethylamino)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]benzamide

• ChemBase编号: 414646
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)c1cc(N(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C18H23N3O2/c1-14-7-4-10-17(22)21(14)12-6-11-19-18(23)15-8-5-9-16(13-15)20(2)3/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,19,23)
• InChIKey: XZCLOSKNJVMAOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]benzamide
• IUPAC传统名: 3-(dimethylamino)-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]benzamide
• 别名: 3-(dimethylamino)-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.114417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.47914
• LogD (pH = 7.4): 1.4865562
• Log P: 1.4866515
• 摩尔折射率: 96.1192 cm^3
• 极化性: 34.552128 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.97
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6