1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}butane-1,2-dione

• ChemBase编号: 606339
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)C(=O)CC)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CCC(=O)C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O2/c1-4-18(23)19(24)22-11-5-10-21(17(13-22)14(2)3)12-15-6-8-16(20)9-7-15/h6-9,14,17H,4-5,10-13H2,1-3H3
• InChIKey: FWNSVWAJGZZEQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}butane-1,2-dione
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}butane-1,2-dione
• 别名: 1-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-1-oxobutan-2-one

理论计算性质

JChem

• Acid pKa: 19.315985
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6138004
• LogD (pH = 7.4): 3.196192
• Log P: 3.485144
• 摩尔折射率: 93.3911 cm^3
• 极化性: 36.002235 Å^3
• 极化表面积: 40.62 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: 2.33
• LOG S: -3.63
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5