N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-phenylazepane-1-carboxamide

• ChemBase编号: 445144
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(c2cc(NC(=O)N3CCC(c4ccccc4)CCC3)ccc2OCC1=O)C
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)Nc1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C22H25N3O3/c1-24-19-14-18(9-10-20(19)28-15-21(24)26)23-22(27)25-12-5-8-17(11-13-25)16-6-3-2-4-7-16/h2-4,6-7,9-10,14,17H,5,8,11-13,15H2,1H3,(H,23,27)
• InChIKey: PHGTZUONOLAEJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-phenylazepane-1-carboxamide
• IUPAC传统名: N-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)-4-phenylazepane-1-carboxamide
• 别名: N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-phenylazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.694337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6859548
• LogD (pH = 7.4): 2.6859546
• Log P: 2.6859548
• 摩尔折射率: 108.6607 cm^3
• 极化性: 41.083946 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.78
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2