3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 337562
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN(Cc1oncc1)C
• Canonical SMILES: CN(Cc1cc2cc3CCCc3cc2[nH]c1=O)Cc1ccno1
• InChI: InChI=1S/C18H19N3O2/c1-21(11-16-5-6-19-23-16)10-15-8-14-7-12-3-2-4-13(12)9-17(14)20-18(15)22/h5-9H,2-4,10-11H2,1H3,(H,20,22)
• InChIKey: DNVHPDXJSRXJIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-1H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• Acid pKa: 13.825495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.693306
• LogD (pH = 7.4): 2.2075424
• Log P: 2.4373734
• 摩尔折射率: 91.9511 cm^3
• 极化性: 33.4145 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: 2.46
• LOG S: -3.56
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4