3-[2-(cyclohexylmethyl)morpholine-4-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 681110
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N2CC(OCC2)CC2CCCCC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2ccccc2[nH]c1=O)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C21H26N2O3/c24-20-18(13-16-8-4-5-9-19(16)22-20)21(25)23-10-11-26-17(14-23)12-15-6-2-1-3-7-15/h4-5,8-9,13,15,17H,1-3,6-7,10-12,14H2,(H,22,24)
• InChIKey: XSLOQGDBNJSBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(cyclohexylmethyl)morpholine-4-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[2-(cyclohexylmethyl)morpholine-4-carbonyl]-1H-quinolin-2-one
• 别名: 3-{[2-(cyclohexylmethyl)-4-morpholinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.77186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1469595
• LogD (pH = 7.4): 3.146958
• Log P: 3.1469598
• 摩尔折射率: 102.1368 cm^3
• 极化性: 38.692448 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.26
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3