1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 828680
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c12n(c(CC(=O)N3CC(CN4CCCC4)(O)COCC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C20H28N4O3/c1-16-5-4-8-24-17(12-21-19(16)24)11-18(25)23-9-10-27-15-20(26,14-23)13-22-6-2-3-7-22/h4-5,8,12,26H,2-3,6-7,9-11,13-15H2,1H3
• InChIKey: CUHXTTGULVERBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 4-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.066963
• LogD (pH = 7.4): -1.7743735
• Log P: -0.029494947
• 摩尔折射率: 104.265 cm^3
• 极化性: 39.75 Å^3
• 极化表面积: 70.31 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.46
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4