ethyl 2-[(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)amino]-1H-imidazole-5-carboxylate

• ChemBase编号: 611676
• 分子式: C16H17ClN4O4
• 平均质量: 364.78358
• 单一同位素质量: 364.09383272
• SMILES: c1([nH]c(NC(=O)N2Cc3c(OCC2)ccc(c3)Cl)nc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc([nH]1)NC(=O)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C16H17ClN4O4/c1-2-24-14(22)12-8-18-15(19-12)20-16(23)21-5-6-25-13-4-3-11(17)7-10(13)9-21/h3-4,7-8H,2,5-6,9H2,1H3,(H2,18,19,20,23)
• InChIKey: ICSZFYPKWQWUHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)amino]-1H-imidazole-5-carboxylate
• IUPAC传统名: ethyl 2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3H-imidazole-4-carboxylate
• 别名: ethyl 2-{[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]amino}-1H-imidazole-5-carboxylate

理论计算性质

JChem

• Acid pKa: 6.108505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0874014
• LogD (pH = 7.4): 1.3880957
• Log P: 2.1701503
• 摩尔折射率: 92.3822 cm^3
• 极化性: 34.65499 Å^3
• 极化表面积: 96.55 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: 5
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.18
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 4