N-[3-(azepan-1-yl)-2-hydroxypropyl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 436354
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(=O)cc(C(=O)NCC(CN2CCCCCC2)O)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCC(CN1CCCCCC1)O
• InChI: InChI=1S/C17H27N3O3/c1-2-20-10-7-14(11-16(20)22)17(23)18-12-15(21)13-19-8-5-3-4-6-9-19/h7,10-11,15,21H,2-6,8-9,12-13H2,1H3,(H,18,23)
• InChIKey: XANZZZCKMMNYGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.475633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1803932
• LogD (pH = 7.4): -1.7292198
• Log P: 0.13237762
• 摩尔折射率: 91.1333 cm^3
• 极化性: 34.67385 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.71
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6