5-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]-1,3,6-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 606768
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: n1(c(=O)c(c(n(c1=O)C)C)c1cc2c(OC(C2)CN)c(c1)F)C
• Canonical SMILES: NCC1Cc2c(O1)c(F)cc(c2)c1c(C)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C16H18FN3O3/c1-8-13(15(21)20(3)16(22)19(8)2)9-4-10-5-11(7-18)23-14(10)12(17)6-9/h4,6,11H,5,7,18H2,1-3H3
• InChIKey: IFKNJVDDXWSGSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]-1,3,6-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]-1,3,6-trimethylpyrimidine-2,4-dione
• 别名: 5-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]-1,3,6-trimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2155585
• LogD (pH = 7.4): -1.1301839
• Log P: 0.74992406
• 摩尔折射率: 83.6431 cm^3
• 极化性: 31.381998 Å^3
• 极化表面积: 75.87 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: 2.15
• LOG S: -3.37
• 极化表面积: 79.25 Å^2
• 可自由旋转的化学键: 2