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

• ChemBase编号: 413571
• 分子式: C19H29FN2O3
• 平均质量: 352.4435632
• 单一同位素质量: 352.21622102
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCOCCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCOCCN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H29FN2O3/c1-15(2)18-14-21(9-11-25-12-10-23)8-7-19(24)22(18)13-16-3-5-17(20)6-4-16/h3-6,15,18,23H,7-14H2,1-2H3
• InChIKey: ZPNDQSHHJMZEND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8287506
• LogD (pH = 7.4): 0.9453842
• Log P: 1.8082179
• 摩尔折射率: 95.9979 cm^3
• 极化性: 37.25796 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.28
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8