1-benzyl-5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 776575
• 分子式: C26H24ClN3O4
• 平均质量: 477.93946
• 单一同位素质量: 477.14553394
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC=C)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C26H24ClN3O4/c1-2-10-28-25(32)21-16-29(14-18-6-4-3-5-7-18)17-22(24(21)31)26(33)30-11-12-34-23-9-8-20(27)13-19(23)15-30/h2-9,13,16-17H,1,10-12,14-15H2,(H,28,32)
• InChIKey: LQOVHGAPINTNKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.590665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3434727
• LogD (pH = 7.4): 3.3434732
• Log P: 3.3434732
• 摩尔折射率: 131.0811 cm^3
• 极化性: 49.69386 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.41
• LOG S: -5.79
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6