4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 679610
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2CC(Cn3nccc3)OCCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C19H24N4O3/c1-25-18-16(11-14-5-2-6-17(14)21-18)19(24)22-8-4-10-26-15(12-22)13-23-9-3-7-20-23/h3,7,9,11,15H,2,4-6,8,10,12-13H2,1H3
• InChIKey: RQSPOVURDXWGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 2-methoxy-3-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5021005
• LogD (pH = 7.4): 1.5027525
• Log P: 1.5027609
• 摩尔折射率: 108.6095 cm^3
• 极化性: 36.879166 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.94
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4