3-methyl-1-{2-[3-(3-methylphenoxy)azetidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinazolin-2-one

• ChemBase编号: 679310
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)N(Cc2c1cccc2)C)CC(=O)N1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)CN1C(=O)N(C)Cc2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c1-15-6-5-8-17(10-15)27-18-12-23(13-18)20(25)14-24-19-9-4-3-7-16(19)11-22(2)21(24)26/h3-10,18H,11-14H2,1-2H3
• InChIKey: LLRSZWHNCASQJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{2-[3-(3-methylphenoxy)azetidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinazolin-2-one
• IUPAC传统名: 3-methyl-1-{2-[3-(3-methylphenoxy)azetidin-1-yl]-2-oxoethyl}-4H-quinazolin-2-one
• 别名: 3-methyl-1-{2-[3-(3-methylphenoxy)-1-azetidinyl]-2-oxoethyl}-3,4-dihydro-2(1H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 15.183079
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1041622
• LogD (pH = 7.4): 2.104162
• Log P: 2.1041622
• 摩尔折射率: 102.0564 cm^3
• 极化性: 39.17796 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.34
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4