3-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 758476
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N(CC#Cc1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CCn1cnc2c(c1=O)cccc2)CC#Cc1ccccc1
• InChI: InChI=1S/C23H21N3O2/c1-2-15-25(16-8-11-19-9-4-3-5-10-19)22(27)14-17-26-18-24-21-13-7-6-12-20(21)23(26)28/h2-7,9-10,12-13,18H,1,14-17H2
• InChIKey: ALUNNBWAABHQAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: 3-(4-oxoquinazolin-3-yl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-3-(4-oxoquinazolin-3(4H)-yl)-N-(3-phenylprop-2-yn-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2309856
• LogD (pH = 7.4): 3.23336
• Log P: 3.2333903
• 摩尔折射率: 109.6029 cm^3
• 极化性: 41.00915 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8