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

• ChemBase编号: 712641
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: N1(C(=O)CCN(CC1C(C)C)CC(=O)NC1CC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CC1)CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O2/c1-14(2)18-12-23(13-19(25)22-17-7-8-17)10-9-20(26)24(18)11-15-3-5-16(21)6-4-15/h3-6,14,17-18H,7-13H2,1-2H3,(H,22,25)
• InChIKey: WRBKUGRTLNZPPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.37372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.286074
• LogD (pH = 7.4): 1.7242551
• Log P: 1.9055767
• 摩尔折射率: 98.6768 cm^3
• 极化性: 38.26292 Å^3
• 极化表面积: 52.65 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: 2.83
• LOG S: -4.25
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6