3-methyl-7-(3-phenylpiperazine-1-carbonyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 607091
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CC(NCC1)c1ccccc1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-23-13-22-17-11-15(7-8-16(17)20(23)26)19(25)24-10-9-21-18(12-24)14-5-3-2-4-6-14/h2-8,11,13,18,21H,9-10,12H2,1H3
• InChIKey: CPPOWZWVTABCPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(3-phenylpiperazine-1-carbonyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-methyl-7-(3-phenylpiperazine-1-carbonyl)quinazolin-4-one
• 别名: 3-methyl-7-[(3-phenylpiperazin-1-yl)carbonyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21189038
• LogD (pH = 7.4): 1.2783512
• Log P: 1.4947221
• 摩尔折射率: 101.7061 cm^3
• 极化性: 37.409004 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.01
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2