4-{[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,4-oxazepane

• ChemBase编号: 636749
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(n2c(n1)cccc2)CN1CCCOCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCOCCC1)cccc2)N1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c23-18(21-8-12-25-13-9-21)17-15(14-20-5-3-10-24-11-7-20)22-6-2-1-4-16(22)19-17/h1-2,4,6H,3,5,7-14H2
• InChIKey: BURBJLJMABVOPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,4-oxazepane
• IUPAC传统名: 4-{[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,4-oxazepane
• 别名: 2-(morpholin-4-ylcarbonyl)-3-(1,4-oxazepan-4-ylmethyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6994364
• LogD (pH = 7.4): -0.25621906
• Log P: -0.0722511
• 摩尔折射率: 95.8708 cm^3
• 极化性: 36.018944 Å^3
• 极化表面积: 59.31 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: -0.36
• LOG S: -2.71
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 3