1-[4-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]imidazolidine-2,4-dione

• ChemBase编号: 580383
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C(c3c(CC2)ccc(c3)F)C)cc1
• Canonical SMILES: CC1N(CCc2c1cc(F)cc2)C(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C20H18FN3O3/c1-12-17-10-15(21)5-2-13(17)8-9-23(12)19(26)14-3-6-16(7-4-14)24-11-18(25)22-20(24)27/h2-7,10,12H,8-9,11H2,1H3,(H,22,25,27)
• InChIKey: OQCJPQBWPGYZBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 1-[4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]imidazolidine-2,4-dione
• 别名: 1-{4-[(7-fluoro-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]phenyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.064492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.052928
• LogD (pH = 7.4): 2.043849
• Log P: 2.053045
• 摩尔折射率: 97.1496 cm^3
• 极化性: 36.305912 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.95
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2