4-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,4-oxazepane

• ChemBase编号: 818514
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCCOCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCOCCC1)cccc2C)N1CCOCC1
• InChI: InChI=1S/C19H26N4O3/c1-15-4-2-6-23-16(14-21-5-3-10-25-11-7-21)17(20-18(15)23)19(24)22-8-12-26-13-9-22/h2,4,6H,3,5,7-14H2,1H3
• InChIKey: WKLNTDKZCYQQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,4-oxazepane
• IUPAC传统名: 4-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,4-oxazepane
• 别名: 8-methyl-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): -1.1606172
• LogD (pH = 7.4): 0.26620394
• Log P: 0.4411703
• 摩尔折射率: 100.912 cm^3
• 极化性: 37.779175 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: 0.1
• LOG S: -3.21
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 3