2-[(oxolan-2-ylmethyl)amino]-7-[4-(propan-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-5-one

• ChemBase编号: 203064
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c12c(nc(nc2)NCC2OCCC2)CC(CC1=O)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C1CC(Cc2c1cnc(n2)NCC1CCCO1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H27N3O2/c1-14(2)15-5-7-16(8-6-15)17-10-20-19(21(26)11-17)13-24-22(25-20)23-12-18-4-3-9-27-18/h5-8,13-14,17-18H,3-4,9-12H2,1-2H3,(H,23,24,25)
• InChIKey: XFUSOAFMRKRHNP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258974
• PubChem CID: 3749400

理论计算性质

• Acid pKa: 13.956061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.467435
• LogD (pH = 7.4): 3.4675145
• Log P: 3.4675157
• 摩尔折射率: 107.7961 cm^3
• 极化性: 40.578884 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 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