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

• ChemBase编号: 489947
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N1(C(CN(C(=O)CNC)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CNCC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H26FN3O2/c1-13(2)16-12-21(18(24)10-20-3)9-8-17(23)22(16)11-14-4-6-15(19)7-5-14/h4-7,13,16,20H,8-12H2,1-3H3
• InChIKey: JMXAXLNSFULRBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6952441
• LogD (pH = 7.4): -0.14375792
• Log P: 1.2806402
• 摩尔折射率: 91.0676 cm^3
• 极化性: 35.311417 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.64
• LOG S: -3.05
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5