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

• ChemBase编号: 763371
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCC(=O)NC(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(NC(=O)CCN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H32FN3O2/c1-15(2)19-14-24(11-9-20(26)23-16(3)4)12-10-21(27)25(19)13-17-5-7-18(22)8-6-17/h5-8,15-16,19H,9-14H2,1-4H3,(H,23,26)
• InChIKey: VYEOTBYUXKRWLS-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}-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}-N-isopropylpropanamide
• 别名: 3-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-N-isopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.835511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.52681565
• LogD (pH = 7.4): 1.1968305
• Log P: 2.4504077
• 摩尔折射率: 105.3324 cm^3
• 极化性: 40.822628 Å^3
• 极化表面积: 52.65 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: 2.66
• LOG S: -4.22
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7