6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 350794
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: c12c(=O)[nH]cnc1ccc(c2)CC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C19H18N2O3/c1-23-17-4-2-3-14-8-13(10-24-18(14)17)7-12-5-6-16-15(9-12)19(22)21-11-20-16/h2-6,9,11,13H,7-8,10H2,1H3,(H,20,21,22)
• InChIKey: ORKQNRKVEUBSAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3H-quinazolin-4-one
• 别名: 6-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 10.220366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8272758
• LogD (pH = 7.4): 2.8368065
• Log P: 2.8372018
• 摩尔折射率: 92.904 cm^3
• 极化性: 34.255585 Å^3
• 极化表面积: 59.92 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: 1
• Log P: 3.15
• LOG S: -4.24
• 极化表面积: 64.21 Å^2
• 可自由旋转的化学键: 3