3-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-1-phenylurea

• ChemBase编号: 196606
• 分子式: C27H27N3O5
• 平均质量: 473.52038
• 单一同位素质量: 473.19507098
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)Nc1ccccc1
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NC(=O)Nc1ccccc1
• InChI: InChI=1S/C27H27N3O5/c1-32-23-13-17-10-11-28-22(20(17)15-25(23)34-3)12-18-14-24(33-2)26(35-4)16-21(18)30-27(31)29-19-8-6-5-7-9-19/h5-11,13-16H,12H2,1-4H3,(H2,29,30,31)
• InChIKey: NIQFJQXCCDPEMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-1-phenylurea
• IUPAC传统名: 3-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-1-phenylurea

登记号

• PubChem SID: 164252516
• PubChem CID: 1749232

理论计算性质

• Acid pKa: 11.518084
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6717412
• LogD (pH = 7.4): 4.210172
• Log P: 4.2254844
• 摩尔折射率: 135.5123 cm^3
• 极化性: 52.11473 Å^3
• 极化表面积: 90.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds