N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 625139
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(=O)n(CC(=O)NCc2c(cc3c(c2)CCC3)OC)cccn1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)Cn1cccnc1=O
• InChI: InChI=1S/C17H19N3O3/c1-23-15-9-13-5-2-4-12(13)8-14(15)10-19-16(21)11-20-7-3-6-18-17(20)22/h3,6-9H,2,4-5,10-11H2,1H3,(H,19,21)
• InChIKey: LOFNQQNGBPKOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.049256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0464737
• LogD (pH = 7.4): 1.0464737
• Log P: 1.0464737
• 摩尔折射率: 86.736 cm^3
• 极化性: 32.56788 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.4
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5