3-(2-{[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]amino}propyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 754895
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(NCc1nc(on1)C1CCCC1)C
• Canonical SMILES: CC(Cn1cnc2c(c1=O)cccc2)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H23N5O2/c1-13(11-24-12-21-16-9-5-4-8-15(16)19(24)25)20-10-17-22-18(26-23-17)14-6-2-3-7-14/h4-5,8-9,12-14,20H,2-3,6-7,10-11H2,1H3
• InChIKey: PVZNYBXINJAIRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6347752
• LogD (pH = 7.4): 2.5445335
• Log P: 2.5859215
• 摩尔折射率: 100.7206 cm^3
• 极化性: 36.99438 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.65
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6