N-(furan-2-ylmethyl)-1,4,6-trimethyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 363702
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N(Cc1occc1)Cc1ncccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N(Cc1ccco1)Cc1ccccn1)C
• InChI: InChI=1S/C20H21N3O3/c1-14-11-15(2)22(3)19(24)18(14)20(25)23(13-17-8-6-10-26-17)12-16-7-4-5-9-21-16/h4-11H,12-13H2,1-3H3
• InChIKey: SENGHPQBTMCBFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1,4,6-trimethyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1,4,6-trimethyl-2-oxo-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-(2-furylmethyl)-1,4,6-trimethyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2689586
• LogD (pH = 7.4): 1.2863897
• Log P: 1.2866169
• 摩尔折射率: 99.67 cm^3
• 极化性: 37.35183 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 1.35
• LOG S: -1.62
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5