3-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3-diazinane-2,4-dione

• ChemBase编号: 693160
• 分子式: C14H15N3O4
• 平均质量: 289.2866
• 单一同位素质量: 289.10625598
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1c2c(OCC1)cccc2
• Canonical SMILES: O=C1CCNC(=O)N1CC(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C14H15N3O4/c18-12-5-6-15-14(20)17(12)9-13(19)16-7-8-21-11-4-2-1-3-10(11)16/h1-4H,5-9H2,(H,15,20)
• InChIKey: VBBXLLUGXXIAMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3-diazinane-2,4-dione
• 别名: 3-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 11.927131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54237676
• LogD (pH = 7.4): -0.54238945
• Log P: -0.5423766
• 摩尔折射率: 72.6142 cm^3
• 极化性: 27.990189 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.22
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2