N-{9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}-N-[3-(furan-2-yl)-3-phenylpropyl]acetamide

• ChemBase编号: 202391
• 分子式: C29H29N3O5
• 平均质量: 499.55766
• 单一同位素质量: 499.21072104
• SMILES: n1c(cc2n(c1=O)CCc1c2cc(c(c1)OC)OC)N(C(=O)C)CCC(c1occc1)c1ccccc1
• Canonical SMILES: COc1cc2CCn3c(c2cc1OC)cc(nc3=O)N(C(=O)C)CCC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C29H29N3O5/c1-19(33)31(14-12-22(25-10-7-15-37-25)20-8-5-4-6-9-20)28-18-24-23-17-27(36-3)26(35-2)16-21(23)11-13-32(24)29(34)30-28/h4-10,15-18,22H,11-14H2,1-3H3
• InChIKey: VUSKBZGONLSZPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}-N-[3-(furan-2-yl)-3-phenylpropyl]acetamide
• IUPAC传统名: N-{9,10-dimethoxy-4-oxo-6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}-N-[3-(furan-2-yl)-3-phenylpropyl]acetamide

登记号

• PubChem SID: 164258301
• PubChem CID: 3586002

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.024497
• LogD (pH = 7.4): 3.024497
• Log P: 3.024497
• 摩尔折射率: 140.1849 cm^3
• 极化性: 53.190075 Å^3
• 极化表面积: 84.58 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: Rare Derivatives of Natural Compounds