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

• ChemBase编号: 673209
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NCC1OCCNC1
• Canonical SMILES: CC(c1ccc(c(=O)n1C)C(=O)NCC1OCCNC1)C
• InChI: InChI=1S/C15H23N3O3/c1-10(2)13-5-4-12(15(20)18(13)3)14(19)17-9-11-8-16-6-7-21-11/h4-5,10-11,16H,6-9H2,1-3H3,(H,17,19)
• InChIKey: VVWMCGUBKDSACE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.331759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.890423
• LogD (pH = 7.4): -1.181244
• Log P: -0.18905436
• 摩尔折射率: 82.019 cm^3
• 极化性: 31.071167 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.05
• LOG S: -1.75
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4