3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide

• ChemBase编号: 859925
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H18N4O4/c1-25-13-2-3-14-11(9-13)8-12(19-14)10-18-15(22)4-6-21-7-5-16(23)20-17(21)24/h2-3,5,7-9,19H,4,6,10H2,1H3,(H,18,22)(H,20,23,24)
• InChIKey: LBCORPGQVMLNNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.76203
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.08565603
• LogD (pH = 7.4): 0.08381821
• Log P: 0.08567953
• 摩尔折射率: 90.4087 cm^3
• 极化性: 35.450085 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.52
• LOG S: -2.56
• 极化表面积: 108.98 Å^2
• 可自由旋转的化学键: 6