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

• ChemBase编号: 824476
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)c(C(=O)NC)cccn1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C22H23N3O3/c1-23-22(26)19-4-3-9-24-21(19)25-10-11-28-20(14-25)17-6-5-16-13-18(27-2)8-7-15(16)12-17/h3-9,12-13,20H,10-11,14H2,1-2H3,(H,23,26)
• InChIKey: BJXVDJXCNILYHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.100548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7972534
• LogD (pH = 7.4): 2.9279637
• Log P: 2.9299364
• 摩尔折射率: 108.889 cm^3
• 极化性: 42.182274 Å^3
• 极化表面积: 63.69 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: 2.65
• LOG S: -4.21
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4