3-{2-[3-(3-methylphenoxy)azetidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 598550
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C16H19N3O4/c1-11-3-2-4-12(7-11)23-13-8-18(9-13)15(21)10-19-14(20)5-6-17-16(19)22/h2-4,7,13H,5-6,8-10H2,1H3,(H,17,22)
• InChIKey: BQRXORMZHWFSRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.097992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17457427
• LogD (pH = 7.4): 0.17457342
• Log P: 0.17457429
• 摩尔折射率: 81.637 cm^3
• 极化性: 31.584671 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.23
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4