3-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methoxy-3,4-dihydroquinazolin-4-one

• ChemBase编号: 641419
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: n1(c(=O)c2c(nc1)ccc(c2)OC)C(C1Oc2c(OC1)cccc2)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)n(cn2)C(C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C19H18N2O4/c1-12(18-10-24-16-5-3-4-6-17(16)25-18)21-11-20-15-8-7-13(23-2)9-14(15)19(21)22/h3-9,11-12,18H,10H2,1-2H3
• InChIKey: HLICONWFVJBZOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methoxy-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methoxyquinazolin-4-one
• 别名: 3-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methoxyquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.578589
• LogD (pH = 7.4): 2.5818996
• Log P: 2.581942
• 摩尔折射率: 93.3947 cm^3
• 极化性: 35.1006 Å^3
• 极化表面积: 60.36 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: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.13
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 3