3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 503047
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN(C(c1nocc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1cc2cc3CCCc3cc2[nH]c1=O
• InChI: InChI=1S/C19H21N3O2/c1-12(17-6-7-24-21-17)22(2)11-16-9-15-8-13-4-3-5-14(13)10-18(15)20-19(16)23/h6-10,12H,3-5,11H2,1-2H3,(H,20,23)
• InChIKey: VUHUQXJDKWYSBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-1H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• Acid pKa: 13.825419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8661602
• LogD (pH = 7.4): 3.0738838
• Log P: 3.1676085
• 摩尔折射率: 96.0453 cm^3
• 极化性: 35.25479 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.96
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4