2-[2-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 486463
• 分子式: C23H23N5O3
• 平均质量: 417.46042
• 单一同位素质量: 417.18008962
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CNCCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CNCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C23H23N5O3/c1-28-14-16(22(27-28)15-6-7-19-20(12-15)31-11-10-30-19)13-24-9-8-21-25-18-5-3-2-4-17(18)23(29)26-21/h2-7,12,14,24H,8-11,13H2,1H3,(H,25,26,29)
• InChIKey: FUMKWPDWZPWTCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[2-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}amino)ethyl]-3H-quinazolin-4-one
• 别名: 2-[2-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)ethyl]-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 10.009277
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9140791
• LogD (pH = 7.4): 0.35885364
• Log P: 1.8452253
• 摩尔折射率: 129.4612 cm^3
• 极化性: 45.44268 Å^3
• 极化表面积: 89.77 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: 7
• 质子供体: 2
• Log P: 1.64
• LOG S: -4.54
• 极化表面积: 94.06 Å^2
• 可自由旋转的化学键: 6