N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 785310
• 分子式: C22H19N3O4
• 平均质量: 389.40396
• 单一同位素质量: 389.1375561
• SMILES: N1c2c(OCC1=O)cc(C(=O)NCc1c(Oc3c(C)cccc3)nccc1)cc2
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C22H19N3O4/c1-14-5-2-3-7-18(14)29-22-16(6-4-10-23-22)12-24-21(27)15-8-9-17-19(11-15)28-13-20(26)25-17/h2-11H,12-13H2,1H3,(H,24,27)(H,25,26)
• InChIKey: SIQJTOLDKMUUKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.3661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9438312
• LogD (pH = 7.4): 2.9438517
• Log P: 2.943897
• 摩尔折射率: 108.8514 cm^3
• 极化性: 40.629326 Å^3
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.74
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 5