2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 323758
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(c2cc(C(=O)N)ccn2)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C21H21N3O3/c1-26-18-5-4-14-10-16(3-2-15(14)11-18)19-13-24(8-9-27-19)20-12-17(21(22)25)6-7-23-20/h2-7,10-12,19H,8-9,13H2,1H3,(H2,22,25)
• InChIKey: WVQKSGXWVHKJGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]pyridine-4-carboxamide
• 别名: 2-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.850474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6458418
• LogD (pH = 7.4): 2.705441
• Log P: 2.7062602
• 摩尔折射率: 103.9923 cm^3
• 极化性: 40.33762 Å^3
• 极化表面积: 77.68 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: 1
• Log P: 2.66
• LOG S: -4.12
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 4