3-methyl-7-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 666314
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2cc3c(c(=O)n(cn3)C)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C19H21N5O3/c1-11(2)16-21-17(27-22-16)15-5-4-8-24(15)18(25)12-6-7-13-14(9-12)20-10-23(3)19(13)26/h6-7,9-11,15H,4-5,8H2,1-3H3
• InChIKey: FPEFKVZIUMNFEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-3-methylquinazolin-4-one
• 别名: 7-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-3-methyl-4(3H)-quinazolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0107663
• LogD (pH = 7.4): 2.0110986
• Log P: 2.011103
• 摩尔折射率: 102.3357 cm^3
• 极化性: 36.517204 Å^3
• 极化表面积: 91.9 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: 6
• 质子供体: 0
• Log P: -0.65
• LOG S: -2.63
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 3