N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 826074
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: C(=O)(N1CC(Cn2nccc2)OCCC1)Nc1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C18H21N5O4/c24-17-12-27-16-9-13(3-4-15(16)21-17)20-18(25)22-6-2-8-26-14(10-22)11-23-7-1-5-19-23/h1,3-5,7,9,14H,2,6,8,10-12H2,(H,20,25)(H,21,24)
• InChIKey: FOUWERULQQHTJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.657487
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23680899
• LogD (pH = 7.4): 0.23691376
• Log P: 0.2369382
• 摩尔折射率: 110.7607 cm^3
• 极化性: 36.829407 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.59
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 3