N-(1,4-dioxan-2-ylmethyl)-6-{[ethyl(propyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 625567
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC)CCC)C(=O)NCC1OCCOC1
• Canonical SMILES: CCCN(Cc1ccc(c(=O)[nH]1)C(=O)NCC1COCCO1)CC
• InChI: InChI=1S/C17H27N3O4/c1-3-7-20(4-2)11-13-5-6-15(17(22)19-13)16(21)18-10-14-12-23-8-9-24-14/h5-6,14H,3-4,7-12H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: ATGPFVAPPLJTCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-6-{[ethyl(propyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-6-{[ethyl(propyl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-6-{[ethyl(propyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.198586
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0745237
• LogD (pH = 7.4): -1.3568077
• Log P: -0.28111732
• 摩尔折射率: 93.7375 cm^3
• 极化性: 35.459076 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.36
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 8