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

• ChemBase编号: 659416
• 分子式: C25H28ClN3O4
• 平均质量: 469.96052
• 单一同位素质量: 469.17683407
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC1CC1)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1
• InChI: InChI=1S/C25H28ClN3O4/c26-17-6-9-22-16(12-17)13-28(10-11-33-22)25(32)21-15-29(19-4-2-1-3-5-19)14-20(23(21)30)24(31)27-18-7-8-18/h6,9,12,14-15,18-19H,1-5,7-8,10-11,13H2,(H,27,31)
• InChIKey: KHXAFZSSFAQGQO-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)-1-cyclohexyl-N-cyclopropyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-cyclohexyl-N-cyclopropyl-4-oxopyridine-3-carboxamide
• 别名: 5-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]-1-cyclohexyl-N-cyclopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.629101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.152585
• LogD (pH = 7.4): 3.1525853
• Log P: 3.1525855
• 摩尔折射率: 125.5312 cm^3
• 极化性: 48.123863 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -6.47
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4