N-(2,3-dihydro-1H-inden-2-yl)-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-propylacetamide

• ChemBase编号: 768920
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(C1Cc2c(C1)cccc2)CCC
• Canonical SMILES: CCCN(C(=O)Cn1cccc(c1=O)OC)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H24N2O3/c1-3-10-22(17-12-15-7-4-5-8-16(15)13-17)19(23)14-21-11-6-9-18(25-2)20(21)24/h4-9,11,17H,3,10,12-14H2,1-2H3
• InChIKey: OAXHKVDCIMKVAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-propylacetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-(3-methoxy-2-oxopyridin-1-yl)-N-propylacetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 16.251738
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2170541
• LogD (pH = 7.4): 2.2170541
• Log P: 2.2170541
• 摩尔折射率: 98.9808 cm^3
• 极化性: 37.2751 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.85
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6