N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-(pyridin-3-yl)azetidine-1-carboxamide

• ChemBase编号: 714275
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)N1CC(C1)c1cnccc1)cc2)C)C
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)Nc1ccc2c(c1)N(C)C(=O)C(O2)C
• InChI: InChI=1S/C19H20N4O3/c1-12-18(24)22(2)16-8-15(5-6-17(16)26-12)21-19(25)23-10-14(11-23)13-4-3-7-20-9-13/h3-9,12,14H,10-11H2,1-2H3,(H,21,25)
• InChIKey: IAHQTZPJTLMWIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.677797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73823017
• LogD (pH = 7.4): 0.8216468
• Log P: 0.8228511
• 摩尔折射率: 97.0189 cm^3
• 极化性: 36.52237 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.11
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2