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

• ChemBase编号: 503135
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: N1(C(CN(C(=O)C2CC2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)C1CC1)C
• InChI: InChI=1S/C19H25FN2O2/c1-13(2)17-12-21(19(24)15-5-6-15)10-9-18(23)22(17)11-14-3-7-16(20)8-4-14/h3-4,7-8,13,15,17H,5-6,9-12H2,1-2H3
• InChIKey: JHJBHCNHFQLKCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-cyclopropanecarbonyl-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-(cyclopropylcarbonyl)-4-(4-fluorobenzyl)-3-isopropyl-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): 2.5519855
• LogD (pH = 7.4): 2.551986
• Log P: 2.551986
• 摩尔折射率: 90.3325 cm^3
• 极化性: 34.89766 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: 2.52
• LOG S: -3.78
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4