2-(2-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 686284
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1([nH]c(=O)cc(n1)C)c1c(CN(CC2Oc3c(OC2)cccc3)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1c1nc(C)cc(=O)[nH]1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H23N3O3/c1-15-11-21(26)24-22(23-15)18-8-4-3-7-16(18)12-25(2)13-17-14-27-19-9-5-6-10-20(19)28-17/h3-11,17H,12-14H2,1-2H3,(H,23,24,26)
• InChIKey: AYVVDDIIGLACQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(2-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]methyl}phenyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-(2-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]methyl}phenyl)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.10373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34521767
• LogD (pH = 7.4): 2.1062438
• Log P: 2.585645
• 摩尔折射率: 109.0986 cm^3
• 极化性: 41.43681 Å^3
• 极化表面积: 63.16 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: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.34
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5