N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 833899
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H21N3O4/c1-27-16-7-6-15-8-14(12-28-19(15)9-16)10-22-20(25)11-24-13-23-18-5-3-2-4-17(18)21(24)26/h2-7,9,13-14H,8,10-12H2,1H3,(H,22,25)
• InChIKey: SBYKCDMYMMEFMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(4-oxoquinazolin-3(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.786882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4727857
• LogD (pH = 7.4): 1.4739088
• Log P: 1.4739231
• 摩尔折射率: 105.5348 cm^3
• 极化性: 39.31929 Å^3
• 极化表面积: 80.23 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.42
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5