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

• ChemBase编号: 353919
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(c(=O)[nH]c(cc1)CN(C1CC1)CCC)C(=O)NCC1OCCOC1
• Canonical SMILES: CCCN(C1CC1)Cc1ccc(c(=O)[nH]1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C18H27N3O4/c1-2-7-21(14-4-5-14)11-13-3-6-16(18(23)20-13)17(22)19-10-15-12-24-8-9-25-15/h3,6,14-15H,2,4-5,7-12H2,1H3,(H,19,22)(H,20,23)
• InChIKey: CXHOBWPWHSZHBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.185293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.810867
• LogD (pH = 7.4): -1.0536047
• Log P: -0.114681736
• 摩尔折射率: 96.2001 cm^3
• 极化性: 36.574776 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: -0.88
• LOG S: -2.31
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 8