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

• ChemBase编号: 497148
• 分子式: C16H23FN2O
• 平均质量: 278.3650232
• 单一同位素质量: 278.17944159
• SMILES: N1(C(=O)CCN(CC1C(C)C)C)Cc1ccc(F)cc1
• Canonical SMILES: CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H23FN2O/c1-12(2)15-11-18(3)9-8-16(20)19(15)10-13-4-6-14(17)7-5-13/h4-7,12,15H,8-11H2,1-3H3
• InChIKey: WCFZYNMLTVHPMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-methyl-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-methyl-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-methyl-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): -0.2680859
• LogD (pH = 7.4): 1.4940158
• Log P: 2.5452955
• 摩尔折射率: 78.6621 cm^3
• 极化性: 30.397387 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.57
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3