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

• ChemBase编号: 447893
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(CN(C(=O)COCC)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCOCC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O3/c1-4-25-13-19(24)21-10-9-18(23)22(17(12-21)14(2)3)11-15-5-7-16(20)8-6-15/h5-8,14,17H,4,9-13H2,1-3H3
• InChIKey: UBEHRFKJOIZAQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.805187
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9548761
• LogD (pH = 7.4): 1.9548762
• Log P: 1.9548762
• 摩尔折射率: 94.1353 cm^3
• 极化性: 36.33599 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.91
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6