5-chloro-6-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 521333
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: c1(C(=O)N(Cc2ncccc2)CC2OCCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C17H18ClN3O3/c18-15-8-12(9-20-16(15)22)17(23)21(11-14-5-3-7-24-14)10-13-4-1-2-6-19-13/h1-2,4,6,8-9,14H,3,5,7,10-11H2,(H,20,22)
• InChIKey: UMTKDIPOULLBPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-6-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 5-chloro-6-oxo-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.242556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7422302
• LogD (pH = 7.4): 0.75426
• Log P: 0.7599726
• 摩尔折射率: 90.6396 cm^3
• 极化性: 34.592693 Å^3
• 极化表面积: 71.53 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: 0.6
• LOG S: -0.94
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5