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

• ChemBase编号: 520861
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(C(CN(C(=O)CCC(=O)N)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: NC(=O)CCC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H28FN3O2/c1-14(2)17-13-23(19(25)9-8-18(21)24)11-3-10-22(17)12-15-4-6-16(20)7-5-15/h4-7,14,17H,3,8-13H2,1-2H3,(H2,21,24)
• InChIKey: GRUYYHXFLJBYSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.56094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1645905
• LogD (pH = 7.4): 0.6089559
• Log P: 1.5133085
• 摩尔折射率: 96.1337 cm^3
• 极化性: 37.147705 Å^3
• 极化表面积: 66.64 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: 1
• Log P: 1.77
• LOG S: -3.26
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6