5-methoxy-3-[2-methoxy-2-(thiophen-2-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 469798
• 分子式: C16H16N2O3S
• 平均质量: 316.37484
• 单一同位素质量: 316.08816338
• SMILES: n1(c(=O)c2c(nc1)cccc2OC)CC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)Cn1cnc2c(c1=O)c(OC)ccc2
• InChI: InChI=1S/C16H16N2O3S/c1-20-12-6-3-5-11-15(12)16(19)18(10-17-11)9-13(21-2)14-7-4-8-22-14/h3-8,10,13H,9H2,1-2H3
• InChIKey: AGWLAVMSNSOEAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-[2-methoxy-2-(thiophen-2-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 5-methoxy-3-[2-methoxy-2-(thiophen-2-yl)ethyl]quinazolin-4-one
• 别名: 5-methoxy-3-[2-methoxy-2-(2-thienyl)ethyl]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): 2.4407146
• LogD (pH = 7.4): 2.4408903
• Log P: 2.4408927
• 摩尔折射率: 86.4755 cm^3
• 极化性: 31.997267 Å^3
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.43
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 5