N,4-dimethyl-3-oxo-N-[1-(pyridin-3-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 668616
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(c2cc(C(=O)N(C(c3cnccc3)CC)C)ccc2OCC1=O)C
• Canonical SMILES: CCC(N(C(=O)c1ccc2c(c1)N(C)C(=O)CO2)C)c1cccnc1
• InChI: InChI=1S/C19H21N3O3/c1-4-15(14-6-5-9-20-11-14)22(3)19(24)13-7-8-17-16(10-13)21(2)18(23)12-25-17/h5-11,15H,4,12H2,1-3H3
• InChIKey: JOVWLCPDAAGOGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-3-oxo-N-[1-(pyridin-3-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N,4-dimethyl-3-oxo-N-[1-(pyridin-3-yl)propyl]-2H-1,4-benzoxazine-6-carboxamide
• 别名: N,4-dimethyl-3-oxo-N-(1-pyridin-3-ylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2939646
• LogD (pH = 7.4): 1.3616173
• Log P: 1.3625705
• 摩尔折射率: 94.2113 cm^3
• 极化性: 35.894615 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.53
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4