9-methoxy-3-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 403839
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: c12c(c(cc(=O)n1CCN(C/C(=C/c1ccccc1)/C)CC2)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(CC2)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C26H35N3O3/c1-19(2)10-12-27-26(31)25-22-11-13-28(14-15-29(22)24(30)17-23(25)32-4)18-20(3)16-21-8-6-5-7-9-21/h5-9,16-17,19H,10-15,18H2,1-4H3,(H,27,31)/b20-16+
• InChIKey: OJRTWGXANNBLBR-CAPFRKAQSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-3-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-N-(3-methylbutyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(3-methylbutyl)-3-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1025037
• LogD (pH = 7.4): 2.5567493
• Log P: 2.7471514
• 摩尔折射率: 131.925 cm^3
• 极化性: 49.69116 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.03
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6