4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-(1,4-oxazepan-4-yl)butan-1-one

• ChemBase编号: 655222
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCCOCC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCOCCC2)nc2c1nccc2)C
• InChI: InChI=1S/C19H28N4O3/c1-15(14-25-2)23-17(21-16-6-4-9-20-19(16)23)7-3-8-18(24)22-10-5-12-26-13-11-22/h4,6,9,15H,3,5,7-8,10-14H2,1-2H3
• InChIKey: KURSEUNHJACYRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-(1,4-oxazepan-4-yl)butan-1-one
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-1-(1,4-oxazepan-4-yl)butan-1-one
• 别名: 3-(2-methoxy-1-methylethyl)-2-[4-(1,4-oxazepan-4-yl)-4-oxobutyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8767208
• LogD (pH = 7.4): 0.8769315
• Log P: 0.8769342
• 摩尔折射率: 98.6137 cm^3
• 极化性: 38.822987 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.87
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7