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

• ChemBase编号: 547560
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN(Cc1cocc1)C
• Canonical SMILES: CN(Cc1cc2cc3CCCc3cc2[nH]c1=O)Cc1cocc1
• InChI: InChI=1S/C19H20N2O2/c1-21(10-13-5-6-23-12-13)11-17-8-16-7-14-3-2-4-15(14)9-18(16)20-19(17)22/h5-9,12H,2-4,10-11H2,1H3,(H,20,22)
• InChIKey: XIPMPGKTASVSRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.825506
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1090649
• LogD (pH = 7.4): 2.8151865
• Log P: 3.2930725
• 摩尔折射率: 93.145 cm^3
• 极化性: 34.29511 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.66
• 极化表面积: 49.24 Å^2
• 可自由旋转的化学键: 4