3-(2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 578419
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H21N3O3/c22-16(20-9-7-18(8-10-20)6-3-11-24-18)12-21-13-19-15-5-2-1-4-14(15)17(21)23/h1-2,4-5,13H,3,6-12H2
• InChIKey: RXSYAOIKMNBSOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)quinazolin-4-one
• 别名: 3-[2-(1-oxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 16.237305
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35642383
• LogD (pH = 7.4): 0.3575486
• Log P: 0.35756296
• 摩尔折射率: 91.4024 cm^3
• 极化性: 33.868404 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.41
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2