methyl 2-[4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl}methyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate

• ChemBase编号: 548746
• 分子式: C19H21N3O6
• 平均质量: 387.38654
• 单一同位素质量: 387.14303541
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)CC(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)CC(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C19H21N3O6/c1-12-8-13(28-20-12)10-21(2)17(23)11-22-14-6-4-5-7-15(14)27-16(19(22)25)9-18(24)26-3/h4-8,16H,9-11H2,1-3H3
• InChIKey: XOAGCCBNHBSZJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl}methyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate
• IUPAC传统名: methyl 2-[4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl}methyl)-3-oxo-2H-1,4-benzoxazin-2-yl]acetate
• 别名: methyl [4-(2-{methyl[(3-methylisoxazol-5-yl)methyl]amino}-2-oxoethyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate

理论计算性质

JChem

• Acid pKa: 16.243328
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.049695347
• LogD (pH = 7.4): -0.04969102
• Log P: -0.049690966
• 摩尔折射率: 97.4632 cm^3
• 极化性: 37.49011 Å^3
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.79
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 7