N-[2-(3,5-dimethylphenoxy)ethyl]-N,2-dimethyl-1,8-naphthyridine-3-carboxamide

• ChemBase编号: 595316
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(C(=O)N(CCOc2cc(cc(c2)C)C)C)c(nc2c(c1)cccn2)C
• Canonical SMILES: Cc1cc(OCCN(C(=O)c2cc3cccnc3nc2C)C)cc(c1)C
• InChI: InChI=1S/C21H23N3O2/c1-14-10-15(2)12-18(11-14)26-9-8-24(4)21(25)19-13-17-6-5-7-22-20(17)23-16(19)3/h5-7,10-13H,8-9H2,1-4H3
• InChIKey: BKZCUXMDSNUOSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethylphenoxy)ethyl]-N,2-dimethyl-1,8-naphthyridine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylphenoxy)ethyl]-N,2-dimethyl-1,8-naphthyridine-3-carboxamide
• 别名: N-[2-(3,5-dimethylphenoxy)ethyl]-N,2-dimethyl-1,8-naphthyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3384843
• LogD (pH = 7.4): 3.3384876
• Log P: 3.3384876
• 摩尔折射率: 103.4931 cm^3
• 极化性: 39.30295 Å^3
• 极化表面积: 55.32 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: 3.53
• LOG S: -4.76
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5