4-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,4-oxazepane

• ChemBase编号: 840636
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: c1(c(n2c(n1)scc2)CN1CCCOCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CN1CCOCCC1)ccs2
• InChI: InChI=1S/C18H27N5O2S/c1-20-4-2-6-22(8-7-20)17(24)16-15(23-10-13-26-18(23)19-16)14-21-5-3-11-25-12-9-21/h10,13H,2-9,11-12,14H2,1H3
• InChIKey: SUAYJLFSWQKEOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,4-oxazepane
• IUPAC传统名: 4-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,4-oxazepane
• 别名: 6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-5-(1,4-oxazepan-4-ylmethyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1440463
• LogD (pH = 7.4): -0.4250586
• Log P: 0.087029986
• 摩尔折射率: 115.2878 cm^3
• 极化性: 39.23317 Å^3
• 极化表面积: 53.32 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: 1.41
• LOG S: -3.16
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 3