N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 475975
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-22(2)17-23(11-15-28-22,19-6-4-3-5-7-19)10-12-25-21(27)18-8-9-20-24-13-14-26(20)16-18/h3-9,13-14,16H,10-12,15,17H2,1-2H3,(H,25,27)
• InChIKey: WYDZHDDGXIAGIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.277971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1205997
• LogD (pH = 7.4): 2.7283149
• Log P: 2.7532704
• 摩尔折射率: 111.5101 cm^3
• 极化性: 42.25145 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.85
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5