4-[2-(4-fluorophenoxy)ethyl]-1-[5-(4-methoxyphenyl)furan-2-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 483874
• 分子式: C25H25FN2O5
• 平均质量: 452.4748032
• 单一同位素质量: 452.17475013
• SMILES: c1(C(=O)N2CCC(=O)N(CC2)CCOc2ccc(F)cc2)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCC(=O)N(CC1)CCOc1ccc(cc1)F
• InChI: InChI=1S/C25H25FN2O5/c1-31-20-6-2-18(3-7-20)22-10-11-23(33-22)25(30)28-13-12-24(29)27(14-15-28)16-17-32-21-8-4-19(26)5-9-21/h2-11H,12-17H2,1H3
• InChIKey: SEFGHQZQSUNZSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenoxy)ethyl]-1-[5-(4-methoxyphenyl)furan-2-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[2-(4-fluorophenoxy)ethyl]-1-[5-(4-methoxyphenyl)furan-2-carbonyl]-1,4-diazepan-5-one
• 别名: 4-[2-(4-fluorophenoxy)ethyl]-1-[5-(4-methoxyphenyl)-2-furoyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7116723
• LogD (pH = 7.4): 2.7116723
• Log P: 2.7116723
• 摩尔折射率: 119.9968 cm^3
• 极化性: 46.818905 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.41
• LOG S: -3.82
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 6