1-(butan-2-yl)-5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-N-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 645254
• 分子式: C25H26ClN3O5
• 平均质量: 483.94404
• 单一同位素质量: 483.15609863
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCc1occc1)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: CCC(n1cc(C(=O)N2CCOc3c(C2)cc(Cl)cc3)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C25H26ClN3O5/c1-3-16(2)29-14-20(24(31)27-12-19-5-4-9-33-19)23(30)21(15-29)25(32)28-8-10-34-22-7-6-18(26)11-17(22)13-28/h4-7,9,11,14-16H,3,8,10,12-13H2,1-2H3,(H,27,31)
• InChIKey: PNYFBVDKVSNVHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-N-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-N-(furan-2-ylmethyl)-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 1-sec-butyl-5-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]-N-(2-furylmethyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.620832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.968375
• LogD (pH = 7.4): 2.968373
• Log P: 2.9683754
• 摩尔折射率: 128.0007 cm^3
• 极化性: 48.69275 Å^3
• 极化表面积: 92.09 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.62
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 5