methyl 2-[4-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate

• ChemBase编号: 463274
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1nc2n(c1)ccc(c2)C
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C20H19N3O4/c1-13-7-8-22-11-14(21-18(22)9-13)12-23-15-5-3-4-6-16(15)27-17(20(23)25)10-19(24)26-2/h3-9,11,17H,10,12H2,1-2H3
• InChIKey: RKAHQMHFLIRMTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate
• IUPAC传统名: methyl 2-[4-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-oxo-2H-1,4-benzoxazin-2-yl]acetate
• 别名: methyl {4-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2510437
• LogD (pH = 7.4): 1.7825878
• Log P: 1.7971964
• 摩尔折射率: 98.2494 cm^3
• 极化性: 37.62513 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 2.82
• LOG S: -4.27
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5