N-[3-(2-ethylphenoxy)propyl]-N,3-dimethyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 373107
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(CCCOc1c(CC)cccc1)C)cc2
• Canonical SMILES: CCc1ccccc1OCCCN(C(=O)c1ccc2c(c1)ncn(c2=O)C)C
• InChI: InChI=1S/C22H25N3O3/c1-4-16-8-5-6-9-20(16)28-13-7-12-24(2)21(26)17-10-11-18-19(14-17)23-15-25(3)22(18)27/h5-6,8-11,14-15H,4,7,12-13H2,1-3H3
• InChIKey: LYPLXNINLCWYGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethylphenoxy)propyl]-N,3-dimethyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-[3-(2-ethylphenoxy)propyl]-N,3-dimethyl-4-oxoquinazoline-7-carboxamide
• 别名: N-[3-(2-ethylphenoxy)propyl]-N,3-dimethyl-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): 2.908067
• LogD (pH = 7.4): 2.9084053
• Log P: 2.9084096
• 摩尔折射率: 111.7277 cm^3
• 极化性: 40.899384 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: 2.85
• LOG S: -4.4
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7