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

• ChemBase编号: 834039
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: N1(c2cc(C(=O)NCC)ccn2)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C23H25N3O3/c1-3-24-23(27)19-8-9-25-22(14-19)26-10-11-29-21(15-26)18-5-4-17-13-20(28-2)7-6-16(17)12-18/h4-9,12-14,21H,3,10-11,15H2,1-2H3,(H,24,27)
• InChIKey: BNSXEZYKTJCPAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.312962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2315617
• LogD (pH = 7.4): 3.2860007
• Log P: 3.2867444
• 摩尔折射率: 113.6376 cm^3
• 极化性: 44.02428 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -3.04
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5