N-(butan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]-1,8-naphthyridine-2-carboxamide

• ChemBase编号: 379217
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: C(=O)(N(Cc1c(ccs1)C)C(CC)C)c1nc2ncccc2cc1
• Canonical SMILES: CCC(N(C(=O)c1ccc2c(n1)nccc2)Cc1sccc1C)C
• InChI: InChI=1S/C19H21N3OS/c1-4-14(3)22(12-17-13(2)9-11-24-17)19(23)16-8-7-15-6-5-10-20-18(15)21-16/h5-11,14H,4,12H2,1-3H3
• InChIKey: FINIYNWPTJOEGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]-1,8-naphthyridine-2-carboxamide
• IUPAC传统名: N-[(3-methylthiophen-2-yl)methyl]-N-(sec-butyl)-1,8-naphthyridine-2-carboxamide
• 别名: N-(sec-butyl)-N-[(3-methyl-2-thienyl)methyl]-1,8-naphthyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3687544
• LogD (pH = 7.4): 4.368757
• Log P: 4.368757
• 摩尔折射率: 98.1301 cm^3
• 极化性: 37.421856 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.6
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5