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

• ChemBase编号: 670347
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CCC(CC1)Oc1ccc(cc1)C)cc2
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C22H23N3O3/c1-15-3-6-17(7-4-15)28-18-9-11-25(12-10-18)21(26)16-5-8-19-20(13-16)23-14-24(2)22(19)27/h3-8,13-14,18H,9-12H2,1-2H3
• InChIKey: AHBGBLKVMISNRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[4-(4-methylphenoxy)piperidine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-methyl-7-[4-(4-methylphenoxy)piperidine-1-carbonyl]quinazolin-4-one
• 别名: 3-methyl-7-{[4-(4-methylphenoxy)-1-piperidinyl]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): 2.411701
• LogD (pH = 7.4): 2.4120386
• Log P: 2.4120429
• 摩尔折射率: 109.6933 cm^3
• 极化性: 40.17376 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: 1.56
• LOG S: -3.28
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3