4-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 417491
• 分子式: C25H27ClN4O4
• 平均质量: 482.95928
• 单一同位素质量: 482.17208304
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CC(=O)N(CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)C(=O)c1cn2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C25H27ClN4O4/c1-33-20-4-2-3-18(9-20)10-29-12-21(34-16-17-5-6-17)13-30(15-24(29)31)25(32)22-14-28-11-19(26)7-8-23(28)27-22/h2-4,7-9,11,14,17,21H,5-6,10,12-13,15-16H2,1H3
• InChIKey: UXMVKCBTUWLWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
• IUPAC传统名: 4-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
• 别名: 4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-6-(cyclopropylmethoxy)-1-(3-methoxybenzyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.386497
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3502703
• LogD (pH = 7.4): 2.3544223
• Log P: 2.3544755
• 摩尔折射率: 128.7037 cm^3
• 极化性: 49.02609 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.58
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6