N-[(3-fluorophenyl)methyl]-9-methoxy-7-oxo-3-(2-phenylethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 350150
• 分子式: C26H28FN3O3
• 平均质量: 449.5172232
• 单一同位素质量: 449.21146999
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CCc1ccccc1)OC)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)F)CCN(CC2)CCc1ccccc1
• InChI: InChI=1S/C26H28FN3O3/c1-33-23-17-24(31)30-15-14-29(12-10-19-6-3-2-4-7-19)13-11-22(30)25(23)26(32)28-18-20-8-5-9-21(27)16-20/h2-9,16-17H,10-15,18H2,1H3,(H,28,32)
• InChIKey: LNLWHUNLOJJSGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-9-methoxy-7-oxo-3-(2-phenylethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-9-methoxy-7-oxo-3-(2-phenylethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(3-fluorobenzyl)-9-methoxy-7-oxo-3-(2-phenylethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.53966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07951223
• LogD (pH = 7.4): 1.8275573
• Log P: 2.4387925
• 摩尔折射率: 128.4862 cm^3
• 极化性: 47.97717 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -5.07
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6