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

• ChemBase编号: 417224
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n12c(nc(c1)CCC(=O)N1CC(CN3CCCC3)(O)COCC1)cccc2
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H28N4O3/c25-19(7-6-17-13-23-10-2-1-5-18(23)21-17)24-11-12-27-16-20(26,15-24)14-22-8-3-4-9-22/h1-2,5,10,13,26H,3-4,6-9,11-12,14-16H2
• InChIKey: HBWYTYYJDFIQKX-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]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• IUPAC传统名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• 别名: 4-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.127005
• LogD (pH = 7.4): -1.865387
• Log P: -0.14443283
• 摩尔折射率: 103.5235 cm^3
• 极化性: 39.827225 Å^3
• 极化表面积: 70.31 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: 1.51
• LOG S: -2.41
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5