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

• ChemBase编号: 422649
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)CC(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CN1C(=O)C(CC(=O)OC)Oc2c1cccc2)CC=C
• InChI: InChI=1S/C19H22N2O5/c1-4-10-20(11-5-2)17(22)13-21-14-8-6-7-9-15(14)26-16(19(21)24)12-18(23)25-3/h4-9,16H,1-2,10-13H2,3H3
• InChIKey: VQKMXBUCHLWMMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.19618
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2724189
• LogD (pH = 7.4): 1.2724189
• Log P: 1.2724189
• 摩尔折射率: 95.265 cm^3
• 极化性: 36.93683 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.0
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9