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

• ChemBase编号: 849445
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCC(=O)N)Cc1ccc(F)cc1
• Canonical SMILES: NC(=O)CCN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H26FN3O2/c1-13(2)16-12-21(9-7-17(20)23)10-8-18(24)22(16)11-14-3-5-15(19)6-4-14/h3-6,13,16H,7-12H2,1-2H3,(H2,20,23)
• InChIKey: YRZNMMKXSXXCOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.370054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5785338
• LogD (pH = 7.4): 0.1240183
• Log P: 1.4533488
• 摩尔折射率: 91.2683 cm^3
• 极化性: 35.311417 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: 1.12
• LOG S: -2.6
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6