1-(4-tert-butylbenzoyl)-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one

• ChemBase编号: 338033
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c12n(cc(n1)CN1C(=O)CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC1)cccc2C
• Canonical SMILES: O=C1CCN(CCN1Cc1cn2c(n1)c(C)ccc2)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C25H30N4O2/c1-18-6-5-12-29-17-21(26-23(18)29)16-28-15-14-27(13-11-22(28)30)24(31)19-7-9-20(10-8-19)25(2,3)4/h5-10,12,17H,11,13-16H2,1-4H3
• InChIKey: KGNDZPZEBPKFTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylbenzoyl)-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(4-tert-butylbenzoyl)-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one
• 别名: 1-(4-tert-butylbenzoyl)-4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4043038
• LogD (pH = 7.4): 3.0815532
• Log P: 3.1058452
• 摩尔折射率: 123.0363 cm^3
• 极化性: 46.287838 Å^3
• 极化表面积: 57.92 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: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.98
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4