1-ethyl-4,6-dimethyl-N-[2-(morpholin-4-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 839685
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NCCN1CCOCC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NCCN1CCOCC1)C
• InChI: InChI=1S/C16H25N3O3/c1-4-19-13(3)11-12(2)14(16(19)21)15(20)17-5-6-18-7-9-22-10-8-18/h11H,4-10H2,1-3H3,(H,17,20)
• InChIKey: SSEGZJVNCQYKJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4,6-dimethyl-N-[2-(morpholin-4-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-4,6-dimethyl-N-[2-(morpholin-4-yl)ethyl]-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-4,6-dimethyl-N-(2-morpholin-4-ylethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.415816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9382384
• LogD (pH = 7.4): -0.18015273
• Log P: -0.15309949
• 摩尔折射率: 87.6785 cm^3
• 极化性: 32.90776 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.8
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5