5-{2-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 528916
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCn1c(c2cc3c(cc2C)OCCO3)ncc1
• Canonical SMILES: Cc1cc2OCCOc2cc1c1nccn1CCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H18N4O4/c1-11-8-14-15(26-7-6-25-14)9-13(11)16-19-3-5-22(16)4-2-12-10-20-18(24)21-17(12)23/h3,5,8-10H,2,4,6-7H2,1H3,(H2,20,21,23,24)
• InChIKey: BBADXFPJVZJQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.012215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.593811
• LogD (pH = 7.4): 1.1734126
• Log P: 1.1965027
• 摩尔折射率: 103.6045 cm^3
• 极化性: 35.933388 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.42
• 极化表面积: 102.0 Å^2
• 可自由旋转的化学键: 4