7-(3,4-dimethoxyphenyl)-2-[(oxolan-2-ylmethyl)amino]-5,6,7,8-tetrahydroquinazolin-5-one

• ChemBase编号: 203541
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c12c(nc(nc2)NCC2OCCC2)CC(CC1=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1CC(=O)c2c(C1)nc(nc2)NCC1CCCO1
• InChI: InChI=1S/C21H25N3O4/c1-26-19-6-5-13(10-20(19)27-2)14-8-17-16(18(25)9-14)12-23-21(24-17)22-11-15-4-3-7-28-15/h5-6,10,12,14-15H,3-4,7-9,11H2,1-2H3,(H,22,23,24)
• InChIKey: RKRQPQBKWSMWIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,4-dimethoxyphenyl)-2-[(oxolan-2-ylmethyl)amino]-5,6,7,8-tetrahydroquinazolin-5-one
• IUPAC传统名: 7-(3,4-dimethoxyphenyl)-2-[(oxolan-2-ylmethyl)amino]-7,8-dihydro-6H-quinazolin-5-one

登记号

• PubChem SID: 164259451
• PubChem CID: 5122060

理论计算性质

• Acid pKa: 13.95558
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.907083
• LogD (pH = 7.4): 1.9071629
• Log P: 1.907164
• 摩尔折射率: 106.5317 cm^3
• 极化性: 40.19254 Å^3
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 6
• 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