methyl 2-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}acetate

• ChemBase编号: 753524
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C(=O)CCN(CC1C(C)C)CC(=O)OC)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O3/c1-13(2)16-11-20(12-18(23)24-3)9-8-17(22)21(16)10-14-4-6-15(19)7-5-14/h4-7,13,16H,8-12H2,1-3H3
• InChIKey: CCRVDENGNIIIJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3910428
• LogD (pH = 7.4): 2.142623
• Log P: 2.1691728
• 摩尔折射率: 89.5158 cm^3
• 极化性: 34.88045 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: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.37
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6