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

• ChemBase编号: 499028
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2Cc3c(CC2)cccc3)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H17N3O3/c23-17-12-22(19(25)20-17)16-7-5-14(6-8-16)18(24)21-10-9-13-3-1-2-4-15(13)11-21/h1-8H,9-12H2,(H,20,23,25)
• InChIKey: UVIOWFOCQIYOKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]imidazolidine-2,4-dione
• 别名: 1-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)phenyl]-2,4-imidazolidinedione

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): 1.493651
• LogD (pH = 7.4): 1.4845722
• Log P: 1.4937681
• 摩尔折射率: 92.5144 cm^3
• 极化性: 34.759094 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: 0.71
• LOG S: -2.25
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2