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

• ChemBase编号: 753111
• 分子式: C26H26ClN3O4
• 平均质量: 479.95534
• 单一同位素质量: 479.16118401
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C26H26ClN3O4/c1-2-28-25(32)21-16-29(11-10-18-6-4-3-5-7-18)17-22(24(21)31)26(33)30-12-13-34-23-9-8-20(27)14-19(23)15-30/h3-9,14,16-17H,2,10-13,15H2,1H3,(H,28,32)
• InChIKey: WLEDSSRZWVSMSP-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-ethyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-N-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
• 别名: 5-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]-N-ethyl-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.76992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.257692
• LogD (pH = 7.4): 3.2576926
• Log P: 3.2576926
• 摩尔折射率: 131.422 cm^3
• 极化性: 49.86571 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: 2.7
• LOG S: -6.6
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5