N-ethyl-3-methyl-4-oxo-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 509703
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(Cc1cc(OCC=C)ccc1)CC)cc2
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)c1ccc2c(c1)ncn(c2=O)C)CC
• InChI: InChI=1S/C22H23N3O3/c1-4-11-28-18-8-6-7-16(12-18)14-25(5-2)21(26)17-9-10-19-20(13-17)23-15-24(3)22(19)27/h4,6-10,12-13,15H,1,5,11,14H2,2-3H3
• InChIKey: RAFOIWAOWNQIIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-methyl-4-oxo-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-ethyl-3-methyl-4-oxo-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}quinazoline-7-carboxamide
• 别名: N-[3-(allyloxy)benzyl]-N-ethyl-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.900929
• LogD (pH = 7.4): 2.9012656
• Log P: 2.90127
• 摩尔折射率: 111.655 cm^3
• 极化性: 40.727898 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.22
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7