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

• ChemBase编号: 577622
• 分子式: C25H24ClN3O4
• 平均质量: 465.92876
• 单一同位素质量: 465.14553394
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C25H24ClN3O4/c1-2-27-24(31)20-15-28(13-17-6-4-3-5-7-17)16-21(23(20)30)25(32)29-10-11-33-22-9-8-19(26)12-18(22)14-29/h3-9,12,15-16H,2,10-11,13-14H2,1H3,(H,27,31)
• InChIKey: WYEYFWFUOPTSBS-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)-N-ethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-N-ethyl-4-oxopyridine-3-carboxamide
• 别名: 1-benzyl-5-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]-N-ethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.727458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.969031
• LogD (pH = 7.4): 2.9690313
• Log P: 2.9690313
• 摩尔折射率: 126.667 cm^3
• 极化性: 48.10171 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: 2.17
• LOG S: -5.52
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4