8-methoxy-3-(quinolin-6-ylmethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 771605
• 分子式: C19H15N3O2
• 平均质量: 317.3413
• 单一同位素质量: 317.11642674
• SMILES: n1(c(=O)c2c(nc1)c(OC)ccc2)Cc1cc2c(nccc2)cc1
• Canonical SMILES: COc1cccc2c1ncn(c2=O)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C19H15N3O2/c1-24-17-6-2-5-15-18(17)21-12-22(19(15)23)11-13-7-8-16-14(10-13)4-3-9-20-16/h2-10,12H,11H2,1H3
• InChIKey: SINGNSDVLTZJFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-3-(quinolin-6-ylmethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 8-methoxy-3-(quinolin-6-ylmethyl)quinazolin-4-one
• 别名: 8-methoxy-3-(quinolin-6-ylmethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.636555
• LogD (pH = 7.4): 2.6723957
• Log P: 2.6728745
• 摩尔折射率: 92.7932 cm^3
• 极化性: 35.5525 Å^3
• 极化表面积: 54.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.58
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 3