2-{[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)pyrimidin-2-yl](methyl)amino}ethan-1-ol

• ChemBase编号: 431196
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1c(ncc(c1c1ccc(cc1)C)c1cc2c(OCCO2)cc1)N(CCO)C
• Canonical SMILES: OCCN(c1ncc(c(n1)c1ccc(cc1)C)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H23N3O3/c1-15-3-5-16(6-4-15)21-18(14-23-22(24-21)25(2)9-10-26)17-7-8-19-20(13-17)28-12-11-27-19/h3-8,13-14,26H,9-12H2,1-2H3
• InChIKey: BNWADSHVDXMAJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)pyrimidin-2-yl](methyl)amino}ethan-1-ol
• IUPAC传统名: 2-{[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)pyrimidin-2-yl](methyl)amino}ethanol
• 别名: 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)pyrimidin-2-yl](methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.574422
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8488805
• LogD (pH = 7.4): 3.8532622
• Log P: 3.8533182
• 摩尔折射率: 109.2882 cm^3
• 极化性: 43.819077 Å^3
• 极化表面积: 67.71 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: 3.76
• LOG S: -5.16
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 5