N-[(2-ethoxyphenyl)methyl]-N-ethyl-2-methyl-1,6-naphthyridine-3-carboxamide

• ChemBase编号: 540735
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(C(=O)N(Cc2c(OCC)cccc2)CC)c(nc2c(c1)cncc2)C
• Canonical SMILES: CCOc1ccccc1CN(C(=O)c1cc2cnccc2nc1C)CC
• InChI: InChI=1S/C21H23N3O2/c1-4-24(14-16-8-6-7-9-20(16)26-5-2)21(25)18-12-17-13-22-11-10-19(17)23-15(18)3/h6-13H,4-5,14H2,1-3H3
• InChIKey: WXIRIUKGTGQJPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-2-methyl-1,6-naphthyridine-3-carboxamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-2-methyl-1,6-naphthyridine-3-carboxamide
• 别名: N-(2-ethoxybenzyl)-N-ethyl-2-methyl-1,6-naphthyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.621836
• LogD (pH = 7.4): 2.6229937
• Log P: 2.6230085
• 摩尔折射率: 101.8587 cm^3
• 极化性: 40.133984 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.68
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6