3-{4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-4-oxobutyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 482653
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(C2N(C(=O)CCCn3c(=O)c4c(nc3)cccc4)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N5O3/c1-13-18(22-27-21-13)16-8-4-11-24(16)17(25)9-5-10-23-12-20-15-7-3-2-6-14(15)19(23)26/h2-3,6-7,12,16H,4-5,8-11H2,1H3
• InChIKey: GLJVHRMCUKNLHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-4-oxobutyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-4-oxobutyl}quinazolin-4-one
• 别名: 3-{4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-4-oxobutyl}quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7343401
• LogD (pH = 7.4): 0.7363728
• Log P: 0.7363988
• 摩尔折射率: 101.2895 cm^3
• 极化性: 36.7313 Å^3
• 极化表面积: 91.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.29
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 5