N-(2-methoxyethyl)-1-methyl-2-oxo-6-(propan-2-yl)-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 615144
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N(Cc1ncccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(n(c1=O)C)C(C)C)Cc1ccccn1
• InChI: InChI=1S/C19H25N3O3/c1-14(2)17-9-8-16(18(23)21(17)3)19(24)22(11-12-25-4)13-15-7-5-6-10-20-15/h5-10,14H,11-13H2,1-4H3
• InChIKey: GOSQLEJQQPEGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-2-oxo-6-(propan-2-yl)-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-N-(2-methoxyethyl)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 6-isopropyl-N-(2-methoxyethyl)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0813831
• LogD (pH = 7.4): 1.0988282
• Log P: 1.0990555
• 摩尔折射率: 98.4236 cm^3
• 极化性: 37.11088 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -0.84
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7