1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 754737
• 分子式: C21H21ClN4O3
• 平均质量: 412.86944
• 单一同位素质量: 412.13021823
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CCC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)C(=O)c1nc2n(c1)cc(cc2)Cl
• InChI: InChI=1S/C21H21ClN4O3/c1-29-17-5-2-15(3-6-17)12-25-11-10-24(9-8-20(25)27)21(28)18-14-26-13-16(22)4-7-19(26)23-18/h2-7,13-14H,8-12H2,1H3
• InChIKey: BEOVKWGVIRQPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-(4-methoxybenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7939
• LogD (pH = 7.4): 1.7980659
• Log P: 1.7981193
• 摩尔折射率: 110.7474 cm^3
• 极化性: 41.6869 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 2.37
• LOG S: -3.04
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3