2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 563164
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(c(N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)nccc1)C(=O)N(C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C23H25N3O3/c1-25(2)23(27)20-5-4-10-24-22(20)26-11-12-29-21(15-26)18-7-6-17-14-19(28-3)9-8-16(17)13-18/h4-10,13-14,21H,11-12,15H2,1-3H3
• InChIKey: GBNNABGEUAXDCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0236342
• LogD (pH = 7.4): 3.151687
• Log P: 3.1536124
• 摩尔折射率: 113.7857 cm^3
• 极化性: 44.025658 Å^3
• 极化表面积: 54.9 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.69
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4