4-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-2-(6-methoxynaphthalen-2-yl)morpholine

• ChemBase编号: 512535
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C22H24N4O3/c1-28-18-5-4-15-10-17(3-2-16(15)11-18)20-14-26(8-9-29-20)22(27)19-13-25-7-6-23-12-21(25)24-19/h2-5,10-11,13,20,23H,6-9,12,14H2,1H3
• InChIKey: IFTOIKCXSOXEPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-2-(6-methoxynaphthalen-2-yl)morpholine
• IUPAC传统名: 4-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-2-(6-methoxynaphthalen-2-yl)morpholine
• 别名: 2-{[2-(6-methoxy-2-naphthyl)-4-morpholinyl]carbonyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5103857
• LogD (pH = 7.4): 1.5589814
• Log P: 1.6198301
• 摩尔折射率: 109.286 cm^3
• 极化性: 43.15648 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.76
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3