3-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 440271
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2CC(OCCC2)CN2CCCCC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2ccccc2[nH]c1=O)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C21H27N3O3/c25-20-18(13-16-7-2-3-8-19(16)22-20)21(26)24-11-6-12-27-17(15-24)14-23-9-4-1-5-10-23/h2-3,7-8,13,17H,1,4-6,9-12,14-15H2,(H,22,25)
• InChIKey: OXMQHJONSBYHAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-quinolin-2-one
• 别名: 3-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.771969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3408898
• LogD (pH = 7.4): 0.39558893
• Log P: 1.595032
• 摩尔折射率: 106.7403 cm^3
• 极化性: 40.220436 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.18
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3