6-[2-(3-fluorophenyl)azepane-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 344911
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C(c2cc(F)ccc2)CCCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCCN1C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H22FN3O3/c1-21-16(12-17(24)22(2)19(21)26)18(25)23-10-5-3-4-9-15(23)13-7-6-8-14(20)11-13/h6-8,11-12,15H,3-5,9-10H2,1-2H3
• InChIKey: SUSIOOAQCSQBTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3-fluorophenyl)azepane-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[2-(3-fluorophenyl)azepane-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[2-(3-fluorophenyl)-1-azepanyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0819736
• LogD (pH = 7.4): 2.081974
• Log P: 2.081974
• 摩尔折射率: 95.9258 cm^3
• 极化性: 35.914764 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 2.74
• LOG S: -4.16
• 极化表面积: 64.31 Å^2
• 可自由旋转的化学键: 2