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

• ChemBase编号: 500964
• 分子式: C25H27F3N2O2
• 平均质量: 444.4892896
• 单一同位素质量: 444.20246277
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CNC(COC)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCC(NCc1cc2cc3CCCc3cc2n(c1=O)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C25H27F3N2O2/c1-16(15-32-2)29-13-21-11-20-10-18-6-4-7-19(18)12-23(20)30(24(21)31)14-17-5-3-8-22(9-17)25(26,27)28/h3,5,8-12,16,29H,4,6-7,13-15H2,1-2H3
• InChIKey: KMESUEGHDKPCHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-methoxypropan-2-yl)amino]methyl}-1-{[3-(trifluoromethyl)phenyl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-{[(1-methoxypropan-2-yl)amino]methyl}-1-{[3-(trifluoromethyl)phenyl]methyl}-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-{[(2-methoxy-1-methylethyl)amino]methyl}-1-[3-(trifluoromethyl)benzyl]-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1018097
• LogD (pH = 7.4): 3.7857416
• Log P: 4.881293
• 摩尔折射率: 119.8888 cm^3
• 极化性: 44.60476 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.78
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 6