N-butyl-5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 784418
• 分子式: C23H28ClN3O4
• 平均质量: 445.93912
• 单一同位素质量: 445.17683407
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCCC)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N1CCOc2c(C1)cc(Cl)cc2)C(C)C
• InChI: InChI=1S/C23H28ClN3O4/c1-4-5-8-25-22(29)18-13-27(15(2)3)14-19(21(18)28)23(30)26-9-10-31-20-7-6-17(24)11-16(20)12-26/h6-7,11,13-15H,4-5,8-10,12H2,1-3H3,(H,25,29)
• InChIKey: OTIVJMAKNUSQMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.809132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9850318
• LogD (pH = 7.4): 2.9850323
• Log P: 2.9850323
• 摩尔折射率: 120.3468 cm^3
• 极化性: 45.89234 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: 2.49
• LOG S: -5.87
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 3