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

• ChemBase编号: 566676
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H16N4O4/c1-24-12-2-3-13-10(7-12)6-11(18-13)8-17-15(22)9-20-5-4-14(21)19-16(20)23/h2-7,18H,8-9H2,1H3,(H,17,22)(H,19,21,23)
• InChIKey: FBJBZGQNGXZVAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.746801
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.15135753
• LogD (pH = 7.4): -0.15326078
• Log P: -0.15133321
• 摩尔折射率: 85.7093 cm^3
• 极化性: 33.61433 Å^3
• 极化表面积: 103.53 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: -0.43
• LOG S: -2.54
• 极化表面积: 108.98 Å^2