4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 427047
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: n12c(C(=O)N3CCN(C=O)CCC3)csc1nc(c2)c1cc(OC)ccc1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)c1csc2n1cc(n2)c1cccc(c1)OC
• InChI: InChI=1S/C19H20N4O3S/c1-26-15-5-2-4-14(10-15)16-11-23-17(12-27-19(23)20-16)18(25)22-7-3-6-21(13-24)8-9-22/h2,4-5,10-13H,3,6-9H2,1H3
• InChIKey: ZGMXLKNQCOJYQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepane-1-carbaldehyde
• 别名: 4-{[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9703527
• LogD (pH = 7.4): 0.97190386
• Log P: 0.97192365
• 摩尔折射率: 114.1853 cm^3
• 极化性: 39.83124 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.38
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2