4-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 531299
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1oc(cc1)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)Cc1ccc(o1)C)C
• InChI: InChI=1S/C21H27FN2O2/c1-15(2)20-14-23(13-19-9-4-16(3)26-19)11-10-21(25)24(20)12-17-5-7-18(22)8-6-17/h4-9,15,20H,10-14H2,1-3H3
• InChIKey: MEMJNFWQAWREJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[(5-methyl-2-furyl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0373764
• LogD (pH = 7.4): 2.8042042
• Log P: 3.5295765
• 摩尔折射率: 100.8153 cm^3
• 极化性: 38.623344 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.14
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5