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

• ChemBase编号: 693781
• 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)C1CC1)C(=O)NCc1ccccc1)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1
• InChI: InChI=1S/C26H24ClN3O4/c27-19-6-9-23-18(12-19)14-29(10-11-34-23)26(33)22-16-30(20-7-8-20)15-21(24(22)31)25(32)28-13-17-4-2-1-3-5-17/h1-6,9,12,15-16,20H,7-8,10-11,13-14H2,(H,28,32)
• InChIKey: XNLPOTFCHNLDLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -6.67
• 极化表面积: 80.64 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.520848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0777876
• LogD (pH = 7.4): 3.0777879
• Log P: 3.0777879
• 摩尔折射率: 129.1296 cm^3
• 极化性: 49.217136 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5