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

• ChemBase编号: 683274
• 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)N1C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C16H19N3O4/c1-23-12-4-2-3-11(9-12)13-6-8-18(13)15(21)10-19-14(20)5-7-17-16(19)22/h2-4,9,13H,5-8,10H2,1H3,(H,17,22)
• InChIKey: CUIJHVKSRPIBSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.208196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35613513
• LogD (pH = 7.4): -0.3561358
• Log P: -0.35613513
• 摩尔折射率: 81.9848 cm^3
• 极化性: 31.653593 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: -0.93
• LOG S: -2.03
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4