3-methyl-7-[3-(2-methylphenoxy)azetidine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 632934
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: N1(C(=O)c2cc3c(c(=O)n(cn3)C)cc2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C20H19N3O3/c1-13-5-3-4-6-18(13)26-15-10-23(11-15)19(24)14-7-8-16-17(9-14)21-12-22(2)20(16)25/h3-9,12,15H,10-11H2,1-2H3
• InChIKey: ULAVNFHDXYGJIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[3-(2-methylphenoxy)azetidine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-methyl-7-[3-(2-methylphenoxy)azetidine-1-carbonyl]quinazolin-4-one
• 别名: 3-methyl-7-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}-4(3H)-quinazolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2917824
• LogD (pH = 7.4): 2.292119
• Log P: 2.2921233
• 摩尔折射率: 99.9625 cm^3
• 极化性: 36.499157 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3