1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-4-(furan-2-carbonyl)-1,4-diazepane

• ChemBase编号: 824044
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: C1(C(=O)N2CCN(C(=O)c3occc3)CCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C20H21FN2O3/c21-16-6-4-15(5-7-16)20(8-9-20)19(25)23-11-2-10-22(12-13-23)18(24)17-3-1-14-26-17/h1,3-7,14H,2,8-13H2
• InChIKey: WRMDKTOYKIWHAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-4-(furan-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-4-(furan-2-carbonyl)-1,4-diazepane
• 别名: 1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-4-(2-furoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.077775
• LogD (pH = 7.4): 2.077775
• Log P: 2.077775
• 摩尔折射率: 94.719 cm^3
• 极化性: 35.66448 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.62
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3