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

• ChemBase编号: 720004
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: N1(C(CN(c2c(C(=O)OC)cccn2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)c1cccnc1N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O3/c1-15(2)19-14-25(21-18(22(28)29-3)5-4-11-24-21)12-10-20(27)26(19)13-16-6-8-17(23)9-7-16/h4-9,11,15,19H,10,12-14H2,1-3H3
• InChIKey: LGBKXTHUNYGTRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7449558
• LogD (pH = 7.4): 3.8156912
• Log P: 3.8166776
• 摩尔折射率: 109.3425 cm^3
• 极化性: 41.321995 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.74
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6