N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-propylbutanamide

• ChemBase编号: 578291
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)CCCn1cnc2c(c1=O)cccc2)Cc1nccn1C
• InChI: InChI=1S/C20H25N5O2/c1-3-11-24(14-18-21-10-13-23(18)2)19(26)9-6-12-25-15-22-17-8-5-4-7-16(17)20(25)27/h4-5,7-8,10,13,15H,3,6,9,11-12,14H2,1-2H3
• InChIKey: LJXVEBHODKQQRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-propylbutanamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-4-(4-oxoquinazolin-3-yl)-N-propylbutanamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(4-oxoquinazolin-3(4H)-yl)-N-propylbutanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8238791
• LogD (pH = 7.4): 1.3569638
• Log P: 1.3746606
• 摩尔折射率: 106.0144 cm^3
• 极化性: 39.099533 Å^3
• 极化表面积: 70.8 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: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.76
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 8