N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 553197
• 分子式: C22H19ClN4O3
• 平均质量: 422.86426
• 单一同位素质量: 422.11456817
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)Cn1c(=O)[nH]c(=O)cc1)Cl)c1ccccc1
• Canonical SMILES: O=C(Cn1ccc(=O)[nH]c1=O)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H19ClN4O3/c1-13-17-10-16(23)9-15(21(17)26-20(13)14-5-3-2-4-6-14)11-24-19(29)12-27-8-7-18(28)25-22(27)30/h2-10,26H,11-12H2,1H3,(H,24,29)(H,25,28,30)
• InChIKey: SGOGLQYUZQSGQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.767608
• Log P: 2.7710295
• 摩尔折射率: 114.2283 cm^3
• 极化性: 45.63242 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.496836
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7709863

Provided by Chembridge

• Log P: 2.81
• LOG S: -4.68
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 3