2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide

• ChemBase编号: 651958
• 分子式: C22H19N3O4
• 平均质量: 389.40396
• 单一同位素质量: 389.1375561
• SMILES: N1c2c(OCC1=O)ccc(c2)CC(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)NC(=O)CO2)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C22H19N3O4/c26-20(12-15-8-9-19-18(11-15)25-21(27)14-28-19)24-13-16-5-4-10-23-22(16)29-17-6-2-1-3-7-17/h1-11H,12-14H2,(H,24,26)(H,25,27)
• InChIKey: LJEOJWUEAQVLDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.5936575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4105752
• LogD (pH = 7.4): 2.4106138
• Log P: 2.4106412
• 摩尔折射率: 107.8616 cm^3
• 极化性: 40.91664 Å^3
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.72
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 6