(4-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 440495
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(n2c(nc1c1ccc(cc1)OC)cccc2)CN1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)Cc1c(nc2n1cccc2)c1ccc(cc1)OC
• InChI: InChI=1S/C21H25N3O3/c1-26-18-7-5-17(6-8-18)21-19(24-9-3-2-4-20(24)22-21)13-23-10-11-27-15-16(12-23)14-25/h2-9,16,25H,10-15H2,1H3
• InChIKey: TUFGDYSIYZLUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,4-oxazepan-6-yl)methanol
• 别名: (4-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.3585615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0237668
• LogD (pH = 7.4): 0.8080878
• Log P: 1.6415352
• 摩尔折射率: 105.5082 cm^3
• 极化性: 41.755074 Å^3
• 极化表面积: 59.23 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.81
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5