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

• ChemBase编号: 359133
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: N1(C(CN(C(=O)CCCC(=O)N)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: NC(=O)CCCC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H30FN3O2/c1-15(2)18-14-24(20(26)6-3-5-19(22)25)12-4-11-23(18)13-16-7-9-17(21)10-8-16/h7-10,15,18H,3-6,11-14H2,1-2H3,(H2,22,25)
• InChIKey: HMAVCBCWKILRCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.172209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.72002196
• LogD (pH = 7.4): 1.0535245
• Log P: 1.9578773
• 摩尔折射率: 100.7347 cm^3
• 极化性: 38.98481 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.55
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 7