methyl 2-{4-[2-(2,3-dihydro-1H-isoindol-2-yl)-2-oxoethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

• ChemBase编号: 819910
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)CC(=O)N1Cc2c(C1)cccc2
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)CC(=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H20N2O5/c1-27-20(25)10-18-21(26)23(16-8-4-5-9-17(16)28-18)13-19(24)22-11-14-6-2-3-7-15(14)12-22/h2-9,18H,10-13H2,1H3
• InChIKey: DZVIBBXZAABJQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.183743
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2856196
• LogD (pH = 7.4): 1.2856196
• Log P: 1.2856196
• 摩尔折射率: 100.1068 cm^3
• 极化性: 38.912506 Å^3
• 极化表面积: 76.15 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: 2.67
• LOG S: -4.25
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5