N-[(3-methylphenyl)methyl]-N-(propan-2-yl)-1,8-naphthyridine-2-carboxamide

• ChemBase编号: 648896
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: C(=O)(N(Cc1cc(ccc1)C)C(C)C)c1nc2ncccc2cc1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1ccc2c(n1)nccc2)C(C)C
• InChI: InChI=1S/C20H21N3O/c1-14(2)23(13-16-7-4-6-15(3)12-16)20(24)18-10-9-17-8-5-11-21-19(17)22-18/h4-12,14H,13H2,1-3H3
• InChIKey: OYNQEYZZFBGKST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-N-(propan-2-yl)-1,8-naphthyridine-2-carboxamide
• IUPAC传统名: N-isopropyl-N-[(3-methylphenyl)methyl]-1,8-naphthyridine-2-carboxamide
• 别名: N-isopropyl-N-(3-methylbenzyl)-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): 3.9333508
• LogD (pH = 7.4): 3.9333527
• Log P: 3.933353
• 摩尔折射率: 96.7162 cm^3
• 极化性: 36.958397 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.35
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4