methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl][(2-{[3-(trifluoromethyl)phenyl]methoxy}-6H,7H,8H-cyclopenta[g]quinolin-3-yl)methyl]amine

• ChemBase编号: 322772
• 分子式: C26H25F3N4O2
• 平均质量: 482.4975096
• 单一同位素质量: 482.19296072
• SMILES: c1(c(nc2c(c1)cc1c(c2)CCC1)OCc1cc(C(F)(F)F)ccc1)CN(Cc1nnc(o1)C)C
• Canonical SMILES: Cc1nnc(o1)CN(Cc1cc2cc3CCCc3cc2nc1OCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C26H25F3N4O2/c1-16-31-32-24(35-16)14-33(2)13-21-11-20-10-18-6-4-7-19(18)12-23(20)30-25(21)34-15-17-5-3-8-22(9-17)26(27,28)29/h3,5,8-12H,4,6-7,13-15H2,1-2H3
• InChIKey: MNXXIFKMMJUVKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl][(2-{[3-(trifluoromethyl)phenyl]methoxy}-6H,7H,8H-cyclopenta[g]quinolin-3-yl)methyl]amine
• IUPAC传统名: methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl][(2-{[3-(trifluoromethyl)phenyl]methoxy}-6H,7H,8H-cyclopenta[g]quinolin-3-yl)methyl]amine
• 别名: N-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[(2-{[3-(trifluoromethyl)benzyl]oxy}-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6105494
• LogD (pH = 7.4): 5.0127068
• Log P: 5.0212345
• 摩尔折射率: 128.0721 cm^3
• 极化性: 48.155117 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.89
• LOG S: -6.98
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7