N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 553991
• 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)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H21N3O4/c1-27-18-8-4-5-15-9-14(12-28-20(15)18)10-22-19(25)11-24-13-23-17-7-3-2-6-16(17)21(24)26/h2-8,13-14H,9-12H2,1H3,(H,22,25)
• InChIKey: RJIYAWXCAFLLMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[(8-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: 14.796384
• 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: 39.32079 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: 1.73
• LOG S: -3.44
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5