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

• ChemBase编号: 629718
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: N1(C(CN(C(=O)C2(CC2)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)C1(C)CC1)C
• InChI: InChI=1S/C20H27FN2O2/c1-14(2)17-13-22(19(25)20(3)9-10-20)11-8-18(24)23(17)12-15-4-6-16(21)7-5-15/h4-7,14,17H,8-13H2,1-3H3
• InChIKey: JZUUUOVJIMOQFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(1-methylcyclopropanecarbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(1-methylcyclopropanecarbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[(1-methylcyclopropyl)carbonyl]-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): 3.1079993
• LogD (pH = 7.4): 3.1080003
• Log P: 3.1080003
• 摩尔折射率: 94.8335 cm^3
• 极化性: 36.73381 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.34
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4