N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-(pyridin-2-yl)azetidine-1-carboxamide

• ChemBase编号: 645294
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1(C(=O)Nc2cc3c(N(C(=O)CO3)CC)cc2)CC(C1)c1ncccc1
• Canonical SMILES: CCN1C(=O)COc2c1ccc(c2)NC(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C19H20N4O3/c1-2-23-16-7-6-14(9-17(16)26-12-18(23)24)21-19(25)22-10-13(11-22)15-5-3-4-8-20-15/h3-9,13H,2,10-12H2,1H3,(H,21,25)
• InChIKey: UFBPNLIPMXNEHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-(pyridin-2-yl)azetidine-1-carboxamide
• IUPAC传统名: N-(4-ethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-3-(pyridin-2-yl)azetidine-1-carboxamide
• 别名: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-pyridin-2-ylazetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.145623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9001113
• LogD (pH = 7.4): 0.93264943
• Log P: 0.93308246
• 摩尔折射率: 96.7435 cm^3
• 极化性: 36.52335 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.36
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3