5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-N-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 862597
• 分子式: C22H26ClN3O4
• 平均质量: 431.91254
• 单一同位素质量: 431.16118401
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NC)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: CNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C22H26ClN3O4/c1-14(2)6-7-25-12-17(21(28)24-3)20(27)18(13-25)22(29)26-8-9-30-19-5-4-16(23)10-15(19)11-26/h4-5,10,12-14H,6-9,11H2,1-3H3,(H,24,28)
• InChIKey: KVMQMKAAVOWANF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-N-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-N-methyl-1-(3-methylbutyl)-4-oxopyridine-3-carboxamide
• 别名: 5-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]-N-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.881526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.498668
• LogD (pH = 7.4): 2.4986684
• Log P: 2.4986684
• 摩尔折射率: 115.728 cm^3
• 极化性: 44.058235 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.35
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4