3-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 623177
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C22H23N3O3/c1-16-5-4-6-18(13-16)28-17-9-11-24(12-10-17)21(26)14-25-15-23-20-8-3-2-7-19(20)22(25)27/h2-8,13,15,17H,9-12,14H2,1H3
• InChIKey: RSZDRSVYNVAFAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}quinazolin-4-one
• 别名: 3-{2-[4-(3-methylphenoxy)-1-piperidinyl]-2-oxoethyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 16.23751
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2313042
• LogD (pH = 7.4): 2.232429
• Log P: 2.2324433
• 摩尔折射率: 108.5217 cm^3
• 极化性: 40.390736 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.5
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4